1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C30H30F2N2O2S — CID 167628291

About 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167628291) has the molecular formula C30H30F2N2O2S and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167628291
• Molecular Formula: C30H30F2N2O2S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C(F)F)n2C1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H30F2N2O2S/c1-3-26(35)20-12-13-25-24(17-20)33-30(23-10-5-4-9-22(23)29(31)32)34(25)21-8-6-7-19(15-21)16-27(36)28-14-11-18(2)37-28/h4-5,9-14,17,19,21,29H,3,6-8,15-16H2,1-2H3/t19-,21?/m1/s1
• InChIKey: ZSAZXOQOCUAFAX-YMBRHYMPSA-N
• XLogP: 8.61
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167628291) is 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C(F)F)n2C1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is ZSAZXOQOCUAFAX-YMBRHYMPSA-N. The full InChI is InChI=1S/C30H30F2N2O2S/c1-3-26(35)20-12-13-25-24(17-20)33-30(23-10-5-4-9-22(23)29(31)32)34(25)21-8-6-7-19(15-21)16-27(36)28-14-11-18(2)37-28/h4-5,9-14,17,19,21,29H,3,6-8,15-16H2,1-2H3/t19-,21?/m1/s1.

What are the key properties of 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 520.65 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167628291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).