2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine

C20H22ClF3N2O — CID 24801626

IUPAC2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1
InChIInChI=1S/C20H22ClF3N2O/c1-26-9-7-19(8-10-26,15-5-3-2-4-6-15)14-27-13-17-11-16(20(22,23)24)12-18(21)25-17/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyXBRNPBHKYYHMKE-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.93
Rot. Bonds5

About 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine

2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine (PubChem CID 24801626) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine
PubChem CID24801626
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC Name2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1
InChIInChI=1S/C20H22ClF3N2O/c1-26-9-7-19(8-10-26,15-5-3-2-4-6-15)14-27-13-17-11-16(20(22,23)24)12-18(21)25-17/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyXBRNPBHKYYHMKE-UHFFFAOYSA-N
XLogP4.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.93
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-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine (CID 24801626) is 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine is CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine?
The InChIKey is XBRNPBHKYYHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-26-9-7-19(8-10-26,15-5-3-2-4-6-15)14-27-13-17-11-16(20(22,23)24)12-18(21)25-17/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine?
2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine has a molecular weight of 398.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 24801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).