2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one

C21H23F2N3O2 — CID 169094703

IUPAC2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-19-15(5-6-16(20(19)23)14-11-24-25-12-14)13-7-9-26(10-8-13)21(28)17-3-1-2-4-18(17)27/h5-6,11-13,17H,1-4,7-10H2,(H,24,25)
InChIKeyGIYXPJSYRDVJLK-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.82
Rot. Bonds3

About 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one

2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one (PubChem CID 169094703) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one
PubChem CID169094703
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-19-15(5-6-16(20(19)23)14-11-24-25-12-14)13-7-9-26(10-8-13)21(28)17-3-1-2-4-18(17)27/h5-6,11-13,17H,1-4,7-10H2,(H,24,25)
InChIKeyGIYXPJSYRDVJLK-UHFFFAOYSA-N
XLogP3.82
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]-2-phenylethanone
CID 169094674
cyclopentyl-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 169094718
[4-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]-[(1R,3S)-3-hydroxycyclopentyl]methanone
CID 176618480
1-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-phenylpiperidine-4-carboxamide
CID 176618501
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124617132
[3-(2-fluorophenyl)pyrrolidin-1-yl]-[2-(1H-pyrazol-4-yl)quinolin-4-yl]methanone
CID 45207147
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-[2-(1H-pyrazol-4-yl)quinolin-4-yl]methanone
CID 31005506
cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087422
4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole
CID 176914517
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
CID 176579432
[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203766
(2S)-N-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99852507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one?
The IUPAC name of 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one (CID 169094703) is 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one is O=C1CCCCC1C(=O)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one?
The InChIKey is GIYXPJSYRDVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c22-19-15(5-6-16(20(19)23)14-11-24-25-12-14)13-7-9-26(10-8-13)21(28)17-3-1-2-4-18(17)27/h5-6,11-13,17H,1-4,7-10H2,(H,24,25).
What are the key properties of 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one?
2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one has a molecular weight of 387.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 169094703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).