3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

C27H32F3N3O4 — CID 118310540

IUPAC3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCOc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O4/c1-16-11-19(15-26(2,3)14-16)33-22-13-23(36-4)17(5-10-24(34)35)12-21(22)32-25(33)31-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,12-13,16,19H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,19+/m0/s1
InChIKeyRRIGKXHXERNTDY-QFBILLFUSA-N
MW519.56 g/mol
LogP7.09
Rot. Bonds8

About 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310540) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID118310540
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCOc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O4/c1-16-11-19(15-26(2,3)14-16)33-22-13-23(36-4)17(5-10-24(34)35)12-21(22)32-25(33)31-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,12-13,16,19H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,19+/m0/s1
InChIKeyRRIGKXHXERNTDY-QFBILLFUSA-N
XLogP7.09
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bay1436032
CID 118310260
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
(�) 3-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310293
4-[2-(2,3-Dihydro-1-benzofuran-6-ylmethyl)-1-methylbenzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162650008
4-[1-Methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162661241
4-[1-Methyl-2-[(4-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162665973
KSP Inhibitor, 4d
CID 25164462
(2R,3R)-7-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine;2,2,2-trifluoroacetic acid
CID 49797614
4-[1-Methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162676672
US10919862, Example 2-5
CID 126481776

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310540) is 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is COc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is RRIGKXHXERNTDY-QFBILLFUSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-16-11-19(15-26(2,3)14-16)33-22-13-23(36-4)17(5-10-24(34)35)12-21(22)32-25(33)31-18-6-8-20(9-7-18)37-27(28,29)30/h6-9,12-13,16,19H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,19+/m0/s1.
What are the key properties of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 519.56 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).