4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C28H24F6N2O2 — CID 44529168

IUPAC4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24F6N2O2/c1-19(37)6-7-20-8-12-24(13-9-20)38-15-14-36(18-22-4-2-3-5-25(22)27(29,30)31)23-11-10-21(17-35)26(16-23)28(32,33)34/h2-5,8-13,16H,6-7,14-15,18H2,1H3
InChIKeyFIBLOLWLGXSJSJ-UHFFFAOYSA-N
MW534.50 g/mol
LogP7.20
Rot. Bonds10

About 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44529168) has the molecular formula C28H24F6N2O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44529168
Molecular FormulaC28H24F6N2O2
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC Name4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24F6N2O2/c1-19(37)6-7-20-8-12-24(13-9-20)38-15-14-36(18-22-4-2-3-5-25(22)27(29,30)31)23-11-10-21(17-35)26(16-23)28(32,33)34/h2-5,8-13,16H,6-7,14-15,18H2,1H3
InChIKeyFIBLOLWLGXSJSJ-UHFFFAOYSA-N
XLogP7.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
CID 44524658
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
4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524669
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
CID 44525573
N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
CID 44528849
N-[4-[3-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propoxy]phenyl]butanamide
CID 44528868
N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
CID 44529100

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44529168) is 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is CC(=O)CCc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FIBLOLWLGXSJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O2/c1-19(37)6-7-20-8-12-24(13-9-20)38-15-14-36(18-22-4-2-3-5-25(22)27(29,30)31)23-11-10-21(17-35)26(16-23)28(32,33)34/h2-5,8-13,16H,6-7,14-15,18H2,1H3.
What are the key properties of 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 534.50 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44529168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).