2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane

C26H34Cl2F3N3O2 — CID 145152665

IUPAC2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane
SMILESCC.CC.CC.N#Cc1cc(OC2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H16Cl2F3N3O2.3C2H6/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25;3*1-2/h3-4,6-8,14H,1-2,5,9,11H2;3*1-2H3
InChIKeyWIJIIIVBMISYJF-UHFFFAOYSA-N
MW548.48 g/mol
LogP7.97
Rot. Bonds4

About 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane

2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane (PubChem CID 145152665) has the molecular formula C26H34Cl2F3N3O2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane.

Molecular Properties

Compound Name2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane
PubChem CID145152665
Molecular FormulaC26H34Cl2F3N3O2
Molecular Weight548.48 g/mol
Exact Mass547.20
IUPAC Name2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane
SMILESCC.CC.CC.N#Cc1cc(OC2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H16Cl2F3N3O2.3C2H6/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25;3*1-2/h3-4,6-8,14H,1-2,5,9,11H2;3*1-2H3
InChIKeyWIJIIIVBMISYJF-UHFFFAOYSA-N
XLogP7.97
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane?
The IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane (CID 145152665) is 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane.
What is the SMILES notation for 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane?
The canonical SMILES for 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane is CC.CC.CC.N#Cc1cc(OC2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane?
The InChIKey is WIJIIIVBMISYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2.3C2H6/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25;3*1-2/h3-4,6-8,14H,1-2,5,9,11H2;3*1-2H3.
What are the key properties of 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane?
2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane has a molecular weight of 548.48 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-(trifluoromethyl)pyridine-4-carbonitrile;ethane is sourced from PubChem (CID 145152665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).