1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C25H31FN2O4 — CID 78866680

IUPAC1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCC(O)c2ccc(F)cc2)C1c1ccccc1OC
InChIInChI=1S/C25H31FN2O4/c1-3-4-15-28-23(30)14-13-20(24(28)19-7-5-6-8-22(19)32-2)25(31)27-16-21(29)17-9-11-18(26)12-10-17/h5-12,20-21,24,29H,3-4,13-16H2,1-2H3,(H,27,31)
InChIKeyZFOKHEUHDZQTLM-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.76
Rot. Bonds9

About 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 78866680) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID78866680
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCC(O)c2ccc(F)cc2)C1c1ccccc1OC
InChIInChI=1S/C25H31FN2O4/c1-3-4-15-28-23(30)14-13-20(24(28)19-7-5-6-8-22(19)32-2)25(31)27-16-21(29)17-9-11-18(26)12-10-17/h5-12,20-21,24,29H,3-4,13-16H2,1-2H3,(H,27,31)
InChIKeyZFOKHEUHDZQTLM-UHFFFAOYSA-N
XLogP3.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 78866680) is 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CCC(C(=O)NCC(O)c2ccc(F)cc2)C1c1ccccc1OC.
What is the InChIKey of 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is ZFOKHEUHDZQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-3-4-15-28-23(30)14-13-20(24(28)19-7-5-6-8-22(19)32-2)25(31)27-16-21(29)17-9-11-18(26)12-10-17/h5-12,20-21,24,29H,3-4,13-16H2,1-2H3,(H,27,31).
What are the key properties of 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 78866680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).