1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C20H28F2N2O4 — CID 86796081

IUPAC1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCC(F)(F)CO)C1c1ccccc1OC
InChIInChI=1S/C20H28F2N2O4/c1-3-4-11-24-17(26)10-9-15(19(27)23-12-20(21,22)13-25)18(24)14-7-5-6-8-16(14)28-2/h5-8,15,18,25H,3-4,9-13H2,1-2H3,(H,23,27)
InChIKeyIWOFWSFAIXMDDZ-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.52
Rot. Bonds9

About 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 86796081) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID86796081
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Name1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCC(F)(F)CO)C1c1ccccc1OC
InChIInChI=1S/C20H28F2N2O4/c1-3-4-11-24-17(26)10-9-15(19(27)23-12-20(21,22)13-25)18(24)14-7-5-6-8-16(14)28-2/h5-8,15,18,25H,3-4,9-13H2,1-2H3,(H,23,27)
InChIKeyIWOFWSFAIXMDDZ-UHFFFAOYSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 86796081) is 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CCC(C(=O)NCC(F)(F)CO)C1c1ccccc1OC.
What is the InChIKey of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is IWOFWSFAIXMDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-3-4-11-24-17(26)10-9-15(19(27)23-12-20(21,22)13-25)18(24)14-7-5-6-8-16(14)28-2/h5-8,15,18,25H,3-4,9-13H2,1-2H3,(H,23,27).
What are the key properties of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 86796081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).