4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

C36H48F2N4O3 — CID 123687360

About 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 123687360) has the molecular formula C36H48F2N4O3 and a molecular weight of 622.80 g/mol. Its IUPAC name is 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
• PubChem CID: 123687360
• Molecular Formula: C36H48F2N4O3
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.37
• IUPAC Name: 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
• SMILES: CC(C)NC(=O)C1CCC(n2c(CCCC(=O)c3ccc(F)c(F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
• InChI: InChI=1S/C36H48F2N4O3/c1-23(2)39-35(44)25-9-12-28(13-10-25)42-32-20-24(22-41-18-16-27(17-19-41)36(3,4)45)8-15-31(32)40-34(42)7-5-6-33(43)26-11-14-29(37)30(38)21-26/h8,11,14-15,20-21,23,25,27-28,45H,5-7,9-10,12-13,16-19,22H2,1-4H3,(H,39,44)
• InChIKey: BQGBTWCCCPFMGB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?

The IUPAC name of 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 123687360) is 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(n2c(CCCC(=O)c3ccc(F)c(F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?

The InChIKey is BQGBTWCCCPFMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N4O3/c1-23(2)39-35(44)25-9-12-28(13-10-25)42-32-20-24(22-41-18-16-27(17-19-41)36(3,4)45)8-15-31(32)40-34(42)7-5-6-33(43)26-11-14-29(37)30(38)21-26/h8,11,14-15,20-21,23,25,27-28,45H,5-7,9-10,12-13,16-19,22H2,1-4H3,(H,39,44).

What are the key properties of 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?

4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 622.80 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 123687360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).