(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid

C27H31F3N4O4 — CID 162596241

IUPAC(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N[C@@H](C)C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O4/c1-15-11-19(14-26(3,4)13-15)34-22-10-5-17(23(35)31-16(2)24(36)37)12-21(22)33-25(34)32-18-6-8-20(9-7-18)38-27(28,29)30/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,31,35)(H,32,33)(H,36,37)/t15-,16-,19?/m0/s1
InChIKeyDRRDDZZRKJFWMB-NRAVZPKASA-N
MW532.56 g/mol
LogP6.27
Rot. Bonds7

About (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 162596241) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID162596241
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N[C@@H](C)C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O4/c1-15-11-19(14-26(3,4)13-15)34-22-10-5-17(23(35)31-16(2)24(36)37)12-21(22)33-25(34)32-18-6-8-20(9-7-18)38-27(28,29)30/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,31,35)(H,32,33)(H,36,37)/t15-,16-,19?/m0/s1
InChIKeyDRRDDZZRKJFWMB-NRAVZPKASA-N
XLogP6.27
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137440252
(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 118318242
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate
CID 118311141
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 118310469
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 162596241) is (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid is C[C@H]1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N[C@@H](C)C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is DRRDDZZRKJFWMB-NRAVZPKASA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-15-11-19(14-26(3,4)13-15)34-22-10-5-17(23(35)31-16(2)24(36)37)12-21(22)33-25(34)32-18-6-8-20(9-7-18)38-27(28,29)30/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,31,35)(H,32,33)(H,36,37)/t15-,16-,19?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid?
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 532.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162596241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).