2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine

C20H21ClF4N2O — CID 24801457

IUPAC2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClF4N2O/c1-27-8-6-19(7-9-27,14-2-4-16(22)5-3-14)13-28-12-17-10-15(20(23,24)25)11-18(21)26-17/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyIWZSETOJTMHNIP-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.07
Rot. Bonds5

About 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine

2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine (PubChem CID 24801457) has the molecular formula C20H21ClF4N2O and a molecular weight of 416.85 g/mol. Its IUPAC name is 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
PubChem CID24801457
Molecular FormulaC20H21ClF4N2O
Molecular Weight416.85 g/mol
Exact Mass416.13
IUPAC Name2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClF4N2O/c1-27-8-6-19(7-9-27,14-2-4-16(22)5-3-14)13-28-12-17-10-15(20(23,24)25)11-18(21)26-17/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyIWZSETOJTMHNIP-UHFFFAOYSA-N
XLogP5.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine (CID 24801457) is 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine is CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The InChIKey is IWZSETOJTMHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N2O/c1-27-8-6-19(7-9-27,14-2-4-16(22)5-3-14)13-28-12-17-10-15(20(23,24)25)11-18(21)26-17/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine?
2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine has a molecular weight of 416.85 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 24801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).