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

C27H32F3N3O2 — CID 130219237

IUPACmethyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1CC(C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17-13-21(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-20-9-7-19(8-10-20)27(28,29)30/h5,7-11,14,17,21H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17?,21-/m0/s1
InChIKeyOEPQMGARKPEFEZ-LFABVHOISA-N
MW487.57 g/mol
LogP7.29
Rot. Bonds6

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

methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (PubChem CID 130219237) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
PubChem CID130219237
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Namemethyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1CC(C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17-13-21(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-20-9-7-19(8-10-20)27(28,29)30/h5,7-11,14,17,21H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17?,21-/m0/s1
InChIKeyOEPQMGARKPEFEZ-LFABVHOISA-N
XLogP7.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (CID 130219237) is methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is COC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@H]1CC(C)CC(C)(C)C1.
What is the InChIKey of methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The InChIKey is OEPQMGARKPEFEZ-LFABVHOISA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-17-13-21(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-20-9-7-19(8-10-20)27(28,29)30/h5,7-11,14,17,21H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17?,21-/m0/s1.
What are the key properties of methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate has a molecular weight of 487.57 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 130219237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).