2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide

C29H27F2N3O4S — CID 167546148

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 167546148) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 167546148
• Molecular Formula: C29H27F2N3O4S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OC(F)(F)O3)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C29H27F2N3O4S/c1-16-6-11-26(39-16)23(35)13-17-4-3-5-20(12-17)34-22-9-7-19(28(36)32-2)14-21(22)33-27(34)18-8-10-24-25(15-18)38-29(30,31)37-24/h6-11,14-15,17,20H,3-5,12-13H2,1-2H3,(H,32,36)/t17-,20+/m1/s1
• InChIKey: ALLRDZPGJMCAIL-XLIONFOSSA-N
• XLogP: 6.76
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide (CID 167546148) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OC(F)(F)O3)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is ALLRDZPGJMCAIL-XLIONFOSSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-16-6-11-26(39-16)23(35)13-17-4-3-5-20(12-17)34-22-9-7-19(28(36)32-2)14-21(22)33-27(34)18-8-10-24-25(15-18)38-29(30,31)37-24/h6-11,14-15,17,20H,3-5,12-13H2,1-2H3,(H,32,36)/t17-,20+/m1/s1.

What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide?

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 167546148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).