N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide

C21H26F2N4O2 — CID 86957593

IUPACN-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1
InChIInChI=1S/C21H26F2N4O2/c1-13(4-5-14-6-8-17(22)18(23)10-14)25-21(29)16-7-9-19(28)27(3)20(16)15-11-24-26(2)12-15/h6,8,10-13,16,20H,4-5,7,9H2,1-3H3,(H,25,29)
InChIKeyPBHGTBWTJXHRFS-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.75
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide

N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide (PubChem CID 86957593) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
PubChem CID86957593
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1
InChIInChI=1S/C21H26F2N4O2/c1-13(4-5-14-6-8-17(22)18(23)10-14)25-21(29)16-7-9-19(28)27(3)20(16)15-11-24-26(2)12-15/h6,8,10-13,16,20H,4-5,7,9H2,1-3H3,(H,25,29)
InChIKeyPBHGTBWTJXHRFS-UHFFFAOYSA-N
XLogP2.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide (CID 86957593) is N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide is CC(CCc1ccc(F)c(F)c1)NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The InChIKey is PBHGTBWTJXHRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-13(4-5-14-6-8-17(22)18(23)10-14)25-21(29)16-7-9-19(28)27(3)20(16)15-11-24-26(2)12-15/h6,8,10-13,16,20H,4-5,7,9H2,1-3H3,(H,25,29).
What are the key properties of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 86957593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).