2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine

C20H22ClF3N2O2 — CID 121418712

IUPAC2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22ClF3N2O2/c1-19(28-16-6-4-15(21)5-7-16)8-11-26(12-9-19)13-14-27-18-17(20(22,23)24)3-2-10-25-18/h2-7,10H,8-9,11-14H2,1H3
InChIKeyRTQYKDVKDXLFOC-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.07
Rot. Bonds6

About 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine

2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine (PubChem CID 121418712) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine
PubChem CID121418712
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22ClF3N2O2/c1-19(28-16-6-4-15(21)5-7-16)8-11-26(12-9-19)13-14-27-18-17(20(22,23)24)3-2-10-25-18/h2-7,10H,8-9,11-14H2,1H3
InChIKeyRTQYKDVKDXLFOC-UHFFFAOYSA-N
XLogP5.07
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine (CID 121418712) is 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine is CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine?
The InChIKey is RTQYKDVKDXLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-19(28-16-6-4-15(21)5-7-16)8-11-26(12-9-19)13-14-27-18-17(20(22,23)24)3-2-10-25-18/h2-7,10H,8-9,11-14H2,1H3.
What are the key properties of 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine?
2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine has a molecular weight of 414.86 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 121418712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).