N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide

C32H45FN2O4 — CID 10100539

About N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide

N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 10100539) has the molecular formula C32H45FN2O4 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
• PubChem CID: 10100539
• Molecular Formula: C32H45FN2O4
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.34
• IUPAC Name: N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
• SMILES: CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC(C)CC(C)O3)CC2)cc1
• InChI: InChI=1S/C32H45FN2O4/c1-23(2)22-37-30-11-7-26(8-12-30)20-31(36)35(21-27-5-9-28(33)10-6-27)29-13-16-34(17-14-29)18-15-32-38-24(3)19-25(4)39-32/h5-12,23-25,29,32H,13-22H2,1-4H3
• InChIKey: IHYBYKNZRCJIFW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?

The IUPAC name of N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (CID 10100539) is N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.

What is the SMILES notation for N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?

The canonical SMILES for N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide is CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OC(C)CC(C)O3)CC2)cc1.

What is the InChIKey of N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?

The InChIKey is IHYBYKNZRCJIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O4/c1-23(2)22-37-30-11-7-26(8-12-30)20-31(36)35(21-27-5-9-28(33)10-6-27)29-13-16-34(17-14-29)18-15-32-38-24(3)19-25(4)39-32/h5-12,23-25,29,32H,13-22H2,1-4H3.

What are the key properties of N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?

N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 540.72 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 10100539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).