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'}

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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).