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

C30H41FN2O4 — CID 10100897

IUPACN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3CCOCO3)CC2)cc1
InChIInChI=1S/C30H41FN2O4/c1-23(2)21-36-28-9-5-24(6-10-28)19-30(34)33(20-25-3-7-26(31)8-4-25)27-11-15-32(16-12-27)17-13-29-14-18-35-22-37-29/h3-10,23,27,29H,11-22H2,1-2H3
InChIKeyXGYYJGBXZOOFRI-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.05
Rot. Bonds11

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

N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 10100897) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
PubChem CID10100897
Molecular FormulaC30H41FN2O4
Molecular Weight512.67 g/mol
Exact Mass512.31
IUPAC NameN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3CCOCO3)CC2)cc1
InChIInChI=1S/C30H41FN2O4/c1-23(2)21-36-28-9-5-24(6-10-28)19-30(34)33(20-25-3-7-26(31)8-4-25)27-11-15-32(16-12-27)17-13-29-14-18-35-22-37-29/h3-10,23,27,29H,11-22H2,1-2H3
InChIKeyXGYYJGBXZOOFRI-UHFFFAOYSA-N
XLogP5.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The IUPAC name of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (CID 10100897) is N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The canonical SMILES for N-[1-[2-(1,3-dioxan-4-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(CCC3CCOCO3)CC2)cc1.
What is the InChIKey of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The InChIKey is XGYYJGBXZOOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-23(2)21-36-28-9-5-24(6-10-28)19-30(34)33(20-25-3-7-26(31)8-4-25)27-11-15-32(16-12-27)17-13-29-14-18-35-22-37-29/h3-10,23,27,29H,11-22H2,1-2H3.
What are the key properties of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 512.67 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 10100897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).