(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone

C16H23F2N3O — CID 110106429

IUPAC(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCCC(Cc2ccn[nH]2)C1
InChIInChI=1S/C16H23F2N3O/c17-16(18)6-3-13(4-7-16)15(22)21-9-1-2-12(11-21)10-14-5-8-19-20-14/h5,8,12-13H,1-4,6-7,9-11H2,(H,19,20)
InChIKeyWMUIEUPJHXGMLY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.02
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone (PubChem CID 110106429) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
PubChem CID110106429
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCCC(Cc2ccn[nH]2)C1
InChIInChI=1S/C16H23F2N3O/c17-16(18)6-3-13(4-7-16)15(22)21-9-1-2-12(11-21)10-14-5-8-19-20-14/h5,8,12-13H,1-4,6-7,9-11H2,(H,19,20)
InChIKeyWMUIEUPJHXGMLY-UHFFFAOYSA-N
XLogP3.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone (CID 110106429) is (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone is O=C(C1CCC(F)(F)CC1)N1CCCC(Cc2ccn[nH]2)C1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is WMUIEUPJHXGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c17-16(18)6-3-13(4-7-16)15(22)21-9-1-2-12(11-21)10-14-5-8-19-20-14/h5,8,12-13H,1-4,6-7,9-11H2,(H,19,20).
What are the key properties of (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110106429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).