2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C20H20F6N2O — CID 91826277

IUPAC2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCOc1cc(C(F)(F)F)ccc1C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N2O/c1-2-29-17-11-14(19(21,22)23)3-5-16(17)13-7-9-28(10-8-13)18-6-4-15(12-27-18)20(24,25)26/h3-6,11-13H,2,7-10H2,1H3
InChIKeyLGBIZZPNJJPLNZ-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.90
Rot. Bonds4

About 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 91826277) has the molecular formula C20H20F6N2O and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID91826277
Molecular FormulaC20H20F6N2O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCOc1cc(C(F)(F)F)ccc1C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N2O/c1-2-29-17-11-14(19(21,22)23)3-5-16(17)13-7-9-28(10-8-13)18-6-4-15(12-27-18)20(24,25)26/h3-6,11-13H,2,7-10H2,1H3
InChIKeyLGBIZZPNJJPLNZ-UHFFFAOYSA-N
XLogP5.90
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 91826277) is 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is CCOc1cc(C(F)(F)F)ccc1C1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is LGBIZZPNJJPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O/c1-2-29-17-11-14(19(21,22)23)3-5-16(17)13-7-9-28(10-8-13)18-6-4-15(12-27-18)20(24,25)26/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 418.38 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 91826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).