A1AQ0

(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid

Created: 2024-05-10
Last modified:  2024-07-10

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count17
2D diagram of A1AQ0
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Chemical Component Summary

Name(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-4-[[4-(1-methylimidazol-2-yl)carbonylphenyl]amino]-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]butanoic acid
FormulaC22 H18 F3 N3 O4
Molecular Weight445.391
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C
SMILESCACTVS3.385Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILESOpenEye OEToolkits2.0.7Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
Canonical SMILESCACTVS3.385 Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=O)O
InChIInChI1.06 InChI=1S/C22H18F3N3O4/c1-28-11-10-26-20(28)19(30)14-4-8-16(9-5-14)27-18(29)12-17(21(31)32)13-2-6-15(7-3-13)22(23,24)25/h2-11,17H,12H2,1H3,(H,27,29)(H,31,32)/t17-/m0/s1
InChIKeyInChI1.06 CKZMQSBTVXPZGS-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 171715979