2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C24H26F3N3O2 — CID 130201994

IUPAC2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H26F3N3O2/c1-14-10-18(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-17-7-5-16(6-8-17)24(25,26)27/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,18+/m0/s1
InChIKeyWAURALNZJQSVOK-KBXCAEBGSA-N
MW445.49 g/mol
LogP6.88
Rot. Bonds4

About 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 130201994) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID130201994
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C24H26F3N3O2/c1-14-10-18(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-17-7-5-16(6-8-17)24(25,26)27/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,18+/m0/s1
InChIKeyWAURALNZJQSVOK-KBXCAEBGSA-N
XLogP6.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 130201994) is 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is WAURALNZJQSVOK-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-14-10-18(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-17-7-5-16(6-8-17)24(25,26)27/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,18+/m0/s1.
What are the key properties of 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 130201994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).