[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C15H22F3N3O2 — CID 75457106

IUPAC[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)n1ncc(C(=O)N2CCC(C)(CO)CC2)c1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10(2)21-12(15(16,17)18)11(8-19-21)13(23)20-6-4-14(3,9-22)5-7-20/h8,10,22H,4-7,9H2,1-3H3
InChIKeyYINUOUYXAFSJPS-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.72
Rot. Bonds3

About [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 75457106) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID75457106
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)n1ncc(C(=O)N2CCC(C)(CO)CC2)c1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10(2)21-12(15(16,17)18)11(8-19-21)13(23)20-6-4-14(3,9-22)5-7-20/h8,10,22H,4-7,9H2,1-3H3
InChIKeyYINUOUYXAFSJPS-UHFFFAOYSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 75457106) is [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CC(C)n1ncc(C(=O)N2CCC(C)(CO)CC2)c1C(F)(F)F.
What is the InChIKey of [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is YINUOUYXAFSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10(2)21-12(15(16,17)18)11(8-19-21)13(23)20-6-4-14(3,9-22)5-7-20/h8,10,22H,4-7,9H2,1-3H3.
What are the key properties of [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 333.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-methylpiperidin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 75457106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).