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

C31H28F2N2O2S — CID 167628290

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

1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167628290) has the molecular formula C31H28F2N2O2S and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-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-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167628290
• Molecular Formula: C31H28F2N2O2S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCCC(n3c(-c4ccccc4C(F)F)nc4cc(C(=O)CC)ccc43)C2)s1
• InChI: InChI=1S/C31H28F2N2O2S/c1-3-22-13-15-29(38-22)28(37)17-19-8-7-9-21(16-19)35-26-14-12-20(27(36)4-2)18-25(26)34-31(35)24-11-6-5-10-23(24)30(32)33/h1,5-6,10-15,18-19,21,30H,4,7-9,16-17H2,2H3/t19-,21?/m1/s1
• InChIKey: ZMQFDXCTDRLIRO-YMBRHYMPSA-N
• XLogP: 8.28
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-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-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167628290) is 1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-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-ethynylthiophen-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-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCCC(n3c(-c4ccccc4C(F)F)nc4cc(C(=O)CC)ccc43)C2)s1.

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

The InChIKey is ZMQFDXCTDRLIRO-YMBRHYMPSA-N. The full InChI is InChI=1S/C31H28F2N2O2S/c1-3-22-13-15-29(38-22)28(37)17-19-8-7-9-21(16-19)35-26-14-12-20(27(36)4-2)18-25(26)34-31(35)24-11-6-5-10-23(24)30(32)33/h1,5-6,10-15,18-19,21,30H,4,7-9,16-17H2,2H3/t19-,21?/m1/s1.

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

1-[2-[2-(difluoromethyl)phenyl]-1-[(3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 530.64 g/mol, XLogP of 8.28, 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-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167628290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).