N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide

C32H41F2N3O3 — CID 176577899

About N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide

N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176577899) has the molecular formula C32H41F2N3O3 and a molecular weight of 553.69 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176577899
• Molecular Formula: C32H41F2N3O3
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.31
• IUPAC Name: N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CC(C)C(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1
• InChI: InChI=1S/C32H41F2N3O3/c1-21(2)31(39)30(22-8-4-3-5-9-22)36-32(40)24-11-6-10-23(16-24)26-12-7-15-37(20-26)29(38)19-35-18-25-13-14-27(33)17-28(25)34/h6,10-11,13-14,16-17,21-22,26,30,35H,3-5,7-9,12,15,18-20H2,1-2H3,(H,36,40)
• InChIKey: ITDVAUMHWYLYKG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176577899) is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CC(C)C(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is ITDVAUMHWYLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O3/c1-21(2)31(39)30(22-8-4-3-5-9-22)36-32(40)24-11-6-10-23(16-24)26-12-7-15-37(20-26)29(38)19-35-18-25-13-14-27(33)17-28(25)34/h6,10-11,13-14,16-17,21-22,26,30,35H,3-5,7-9,12,15,18-20H2,1-2H3,(H,36,40).

What are the key properties of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 553.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176577899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).