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

C27H32F3N3O3 — CID 118310293

IUPAC3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m0/s1
InChIKeyLXLGZKRGTAWWOQ-OXJNMPFZSA-N
MW503.57 g/mol
LogP7.39
Rot. Bonds7

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

3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310293) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID118310293
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m0/s1
InChIKeyLXLGZKRGTAWWOQ-OXJNMPFZSA-N
XLogP7.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310293) is 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is Cc1cc2c(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-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is LXLGZKRGTAWWOQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m0/s1.
What are the key properties of 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 503.57 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).