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

C27H33F2N3O2 — CID 139419485

IUPACmethyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H33F2N3O2/c1-17-13-21(16-27(2,3)15-17)32-23-11-5-18(6-12-24(33)34-4)14-22(23)31-26(32)30-20-9-7-19(8-10-20)25(28)29/h5,7-11,14,17,21,25H,6,12-13,15-16H2,1-4H3,(H,30,31)/t17-,21?/m0/s1
InChIKeyLMGMIGSSTQGTSV-PBVYKCSPSA-N
MW469.58 g/mol
LogP7.21
Rot. Bonds7

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

methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (PubChem CID 139419485) has the molecular formula C27H33F2N3O2 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
PubChem CID139419485
Molecular FormulaC27H33F2N3O2
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Namemethyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H33F2N3O2/c1-17-13-21(16-27(2,3)15-17)32-23-11-5-18(6-12-24(33)34-4)14-22(23)31-26(32)30-20-9-7-19(8-10-20)25(28)29/h5,7-11,14,17,21,25H,6,12-13,15-16H2,1-4H3,(H,30,31)/t17-,21?/m0/s1
InChIKeyLMGMIGSSTQGTSV-PBVYKCSPSA-N
XLogP7.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.21
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-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (CID 139419485) is methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is COC(=O)CCc1ccc2c(c1)nc(Nc1ccc(C(F)F)cc1)n2C1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The InChIKey is LMGMIGSSTQGTSV-PBVYKCSPSA-N. The full InChI is InChI=1S/C27H33F2N3O2/c1-17-13-21(16-27(2,3)15-17)32-23-11-5-18(6-12-24(33)34-4)14-22(23)31-26(32)30-20-9-7-19(8-10-20)25(28)29/h5,7-11,14,17,21,25H,6,12-13,15-16H2,1-4H3,(H,30,31)/t17-,21?/m0/s1.
What are the key properties of methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate has a molecular weight of 469.58 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 139419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).