1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C27H26F2N2O2S2 — CID 167534696

About 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167534696) has the molecular formula C27H26F2N2O2S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167534696
• Molecular Formula: C27H26F2N2O2S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1cc2nc(-c3sccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F
• InChI: InChI=1S/C27H26F2N2O2S2/c1-3-23(32)18-13-21-22(14-20(18)29)31(27(30-21)26-19(28)9-10-34-26)17-6-4-5-16(11-17)12-24(33)25-8-7-15(2)35-25/h7-10,13-14,16-17H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UIJGWYRQAZMGKP-SJORKVTESA-N
• XLogP: 8.01
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167534696) is 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3sccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.

What is the InChIKey of 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is UIJGWYRQAZMGKP-SJORKVTESA-N. The full InChI is InChI=1S/C27H26F2N2O2S2/c1-3-23(32)18-13-21-22(14-20(18)29)31(27(30-21)26-19(28)9-10-34-26)17-6-4-5-16(11-17)12-24(33)25-8-7-15(2)35-25/h7-10,13-14,16-17H,3-6,11-12H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 512.65 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-fluoro-2-(3-fluorothiophen-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167534696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).