(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone

C18H20F3N3O — CID 86860778

IUPAC(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(Cn3ccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C18H20F3N3O/c1-13-2-4-14(5-3-13)17(25)15-6-9-23(10-7-15)12-24-11-8-16(22-24)18(19,20)21/h2-5,8,11,15H,6-7,9-10,12H2,1H3
InChIKeyYQGJFLOGLRRJRN-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.76
Rot. Bonds4

About (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone

(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone (PubChem CID 86860778) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone
PubChem CID86860778
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(Cn3ccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C18H20F3N3O/c1-13-2-4-14(5-3-13)17(25)15-6-9-23(10-7-15)12-24-11-8-16(22-24)18(19,20)21/h2-5,8,11,15H,6-7,9-10,12H2,1H3
InChIKeyYQGJFLOGLRRJRN-UHFFFAOYSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone (CID 86860778) is (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(Cn3ccc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is YQGJFLOGLRRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-13-2-4-14(5-3-13)17(25)15-6-9-23(10-7-15)12-24-11-8-16(22-24)18(19,20)21/h2-5,8,11,15H,6-7,9-10,12H2,1H3.
What are the key properties of (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone?
(4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 351.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 86860778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).