3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C27H32F3N3O3 — CID 138488133

IUPAC3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1CC[C@@H](C(C)C)C(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1
InChIInChI=1S/C27H32F3N3O3/c1-16(2)21-11-4-17(3)14-24(21)33-23-12-5-18(6-13-25(34)35)15-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h5,7-10,12,15-17,21,24H,4,6,11,13-14H2,1-3H3,(H,31,32)(H,34,35)/t17?,21-,24?/m0/s1
InChIKeyBHRRUZQYBYMJMI-LBVATQBMSA-N
MW503.57 g/mol
LogP7.33
Rot. Bonds8

About 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 138488133) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID138488133
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1CC[C@@H](C(C)C)C(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1
InChIInChI=1S/C27H32F3N3O3/c1-16(2)21-11-4-17(3)14-24(21)33-23-12-5-18(6-13-25(34)35)15-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h5,7-10,12,15-17,21,24H,4,6,11,13-14H2,1-3H3,(H,31,32)(H,34,35)/t17?,21-,24?/m0/s1
InChIKeyBHRRUZQYBYMJMI-LBVATQBMSA-N
XLogP7.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 138488133) is 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1CC[C@@H](C(C)C)C(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1.
What is the InChIKey of 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is BHRRUZQYBYMJMI-LBVATQBMSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16(2)21-11-4-17(3)14-24(21)33-23-12-5-18(6-13-25(34)35)15-22(23)32-26(33)31-19-7-9-20(10-8-19)36-27(28,29)30/h5,7-10,12,15-17,21,24H,4,6,11,13-14H2,1-3H3,(H,31,32)(H,34,35)/t17?,21-,24?/m0/s1.
What are the key properties of 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 503.57 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 138488133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).