4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C25H27F6N3O2 — CID 11511885

IUPAC4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(OCCN3CCCCC3)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H27F6N3O2/c26-24(27,28)18-34(20-5-4-19(17-32)23(16-20)25(29,30)31)13-15-36-22-8-6-21(7-9-22)35-14-12-33-10-2-1-3-11-33/h4-9,16H,1-3,10-15,18H2
InChIKeyPEDPJBNGPPUMKF-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.89
Rot. Bonds10

About 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11511885) has the molecular formula C25H27F6N3O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11511885
Molecular FormulaC25H27F6N3O2
Molecular Weight515.50 g/mol
Exact Mass515.20
IUPAC Name4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(OCCN3CCCCC3)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H27F6N3O2/c26-24(27,28)18-34(20-5-4-19(17-32)23(16-20)25(29,30)31)13-15-36-22-8-6-21(7-9-22)35-14-12-33-10-2-1-3-11-33/h4-9,16H,1-3,10-15,18H2
InChIKeyPEDPJBNGPPUMKF-UHFFFAOYSA-N
XLogP5.89
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
Propanedinitrile, ((4-((2-(2-cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)-
CID 104688
2-(4-Methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 2668887
4-[2-(4-Chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
4-[2-(4-Chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524665
4-[2-(4-Cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524667
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
US9809583, Example 28
CID 126600158
US9809583, Example 11
CID 126600191
US9809583, Example 13
CID 126600254
Preparation of t-butyl(4-hydroxybenzyl)carbamate
CID 126600385

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11511885) is 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(OCCN3CCCCC3)cc2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PEDPJBNGPPUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2/c26-24(27,28)18-34(20-5-4-19(17-32)23(16-20)25(29,30)31)13-15-36-22-8-6-21(7-9-22)35-14-12-33-10-2-1-3-11-33/h4-9,16H,1-3,10-15,18H2.
What are the key properties of 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 515.50 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-piperidin-1-ylethoxy)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11511885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).