N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide

C20H17F3N2O3 — CID 55710835

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-13-2-4-14(5-3-13)17(26)7-9-19(27)25-16-6-8-18(15(10-16)11-24)28-12-20(21,22)23/h2-6,8,10H,7,9,12H2,1H3,(H,25,27)
InChIKeyZNFMXHAPNUCIHA-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.41
Rot. Bonds7

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 55710835) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID55710835
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-13-2-4-14(5-3-13)17(26)7-9-19(27)25-16-6-8-18(15(10-16)11-24)28-12-20(21,22)23/h2-6,8,10H,7,9,12H2,1H3,(H,25,27)
InChIKeyZNFMXHAPNUCIHA-UHFFFAOYSA-N
XLogP4.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
CID 55710958
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535
4-(tert-butylsulfamoyl)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 46487287
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015275
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-quinolin-8-ylacetamide
CID 55710766
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46487299
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 55710835) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc1.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is ZNFMXHAPNUCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-13-2-4-14(5-3-13)17(26)7-9-19(27)25-16-6-8-18(15(10-16)11-24)28-12-20(21,22)23/h2-6,8,10H,7,9,12H2,1H3,(H,25,27).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 390.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 55710835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).