4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

C17H20F3N3 — CID 166314468

IUPAC4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
SMILESCc1cnn(CC2CCN(Cc3c(F)ccc(F)c3F)CC2)c1
InChIInChI=1S/C17H20F3N3/c1-12-8-21-23(9-12)10-13-4-6-22(7-5-13)11-14-15(18)2-3-16(19)17(14)20/h2-3,8-9,13H,4-7,10-11H2,1H3
InChIKeyBYMDUVPPFKMYLT-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.52
Rot. Bonds4

About 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine (PubChem CID 166314468) has the molecular formula C17H20F3N3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
PubChem CID166314468
Molecular FormulaC17H20F3N3
Molecular Weight323.36 g/mol
Exact Mass323.16
IUPAC Name4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
SMILESCc1cnn(CC2CCN(Cc3c(F)ccc(F)c3F)CC2)c1
InChIInChI=1S/C17H20F3N3/c1-12-8-21-23(9-12)10-13-4-6-22(7-5-13)11-14-15(18)2-3-16(19)17(14)20/h2-3,8-9,13H,4-7,10-11H2,1H3
InChIKeyBYMDUVPPFKMYLT-UHFFFAOYSA-N
XLogP3.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine (CID 166314468) is 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine.
What is the SMILES notation for 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The canonical SMILES for 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine is Cc1cnn(CC2CCN(Cc3c(F)ccc(F)c3F)CC2)c1.
What is the InChIKey of 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The InChIKey is BYMDUVPPFKMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3/c1-12-8-21-23(9-12)10-13-4-6-22(7-5-13)11-14-15(18)2-3-16(19)17(14)20/h2-3,8-9,13H,4-7,10-11H2,1H3.
What are the key properties of 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine has a molecular weight of 323.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine is sourced from PubChem (CID 166314468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).