0DU

N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine

Created: 2011-12-16
Last modified:  2011-12-16

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
2D diagram of 0DU
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Chemical Component Summary

NameN-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[2,6-bis(chloranyl)phenyl]carbonylamino]-3-[4-[1,6-dimethyl-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]phenyl]propanoic acid
FormulaC24 H19 Cl2 F3 N2 O4
Molecular Weight527.32
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)cccc2Cl)=C(C=C(N3C)C)C(F)(F)F
SMILESCACTVS3.370CN1C(=CC(=C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
SMILESOpenEye OEToolkits1.7.6CC1=CC(=C(C(=O)N1C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
Canonical SMILESCACTVS3.370 CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=CC(=C(C(=O)N1C)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
InChIInChI1.03 InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1
InChIKeyInChI1.03 IBAZQIKVHCLTHH-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 9806910
ChEMBL CHEMBL2332742
ChEBI CHEBI:90591