N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide

C27H35F3N2O3 — CID 176577186

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide (PubChem CID 176577186) has the molecular formula C27H35F3N2O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 176577186
• Molecular Formula: C27H35F3N2O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.26
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)[C@H]3CC3(F)F)C2)c1F)C1CCCCC1
• InChI: InChI=1S/C27H35F3N2O3/c1-16(2)24(33)23(17-8-4-3-5-9-17)31-25(34)20-12-6-11-19(22(20)28)18-10-7-13-32(15-18)26(35)21-14-27(21,29)30/h6,11-12,16-18,21,23H,3-5,7-10,13-15H2,1-2H3,(H,31,34)/t18?,21-,23-/m1/s1
• InChIKey: RHBVVQGILJBLJQ-QOYLUPDXSA-N
• XLogP: 5.09
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide (CID 176577186) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)[C@H]3CC3(F)F)C2)c1F)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide?

The InChIKey is RHBVVQGILJBLJQ-QOYLUPDXSA-N. The full InChI is InChI=1S/C27H35F3N2O3/c1-16(2)24(33)23(17-8-4-3-5-9-17)31-25(34)20-12-6-11-19(22(20)28)18-10-7-13-32(15-18)26(35)21-14-27(21,29)30/h6,11-12,16-18,21,23H,3-5,7-10,13-15H2,1-2H3,(H,31,34)/t18?,21-,23-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide has a molecular weight of 492.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 176577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).