3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

C27H32F3N3O2 — CID 118310626

IUPAC3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O2/c1-16-11-21(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-20-8-6-19(7-9-20)27(28,29)30/h6-9,12-13,16,21H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,21+/m1/s1
InChIKeyWYBQNXIIWGGTOU-IERDGZPVSA-N
MW487.57 g/mol
LogP7.51
Rot. Bonds6

About 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310626) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID118310626
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O2/c1-16-11-21(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-20-8-6-19(7-9-20)27(28,29)30/h6-9,12-13,16,21H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,21+/m1/s1
InChIKeyWYBQNXIIWGGTOU-IERDGZPVSA-N
XLogP7.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310626) is 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is Cc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is WYBQNXIIWGGTOU-IERDGZPVSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-16-11-21(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-20-8-6-19(7-9-20)27(28,29)30/h6-9,12-13,16,21H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,21+/m1/s1.
What are the key properties of 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 487.57 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).