3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

C26H31F2N3O3 — CID 146011690

IUPAC3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H31F2N3O3/c1-16-12-19(15-26(2,3)14-16)31-22-10-4-17(5-11-23(32)33)13-21(22)30-25(31)29-18-6-8-20(9-7-18)34-24(27)28/h4,6-10,13,16,19,24H,5,11-12,14-15H2,1-3H3,(H,29,30)(H,32,33)/t16-,19+/m1/s1
InChIKeyGHHJBZAAAPFSQI-APWZRJJASA-N
MW471.55 g/mol
LogP6.79
Rot. Bonds8

About 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 146011690) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID146011690
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H31F2N3O3/c1-16-12-19(15-26(2,3)14-16)31-22-10-4-17(5-11-23(32)33)13-21(22)30-25(31)29-18-6-8-20(9-7-18)34-24(27)28/h4,6-10,13,16,19,24H,5,11-12,14-15H2,1-3H3,(H,29,30)(H,32,33)/t16-,19+/m1/s1
InChIKeyGHHJBZAAAPFSQI-APWZRJJASA-N
XLogP6.79
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 146011690) is 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is GHHJBZAAAPFSQI-APWZRJJASA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-16-12-19(15-26(2,3)14-16)31-22-10-4-17(5-11-23(32)33)13-21(22)30-25(31)29-18-6-8-20(9-7-18)34-24(27)28/h4,6-10,13,16,19,24H,5,11-12,14-15H2,1-3H3,(H,29,30)(H,32,33)/t16-,19+/m1/s1.
What are the key properties of 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 471.55 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 146011690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).