(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide

C23H23F6N3O — CID 11959260

IUPAC(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N3O/c1-14(2)20(21(33)31(3)4)32(13-16-7-5-6-8-18(16)22(24,25)26)17-10-9-15(12-30)19(11-17)23(27,28)29/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1
InChIKeyWNVWMLHYNQRXBI-FQEVSTJZSA-N
MW471.45 g/mol
LogP5.72
Rot. Bonds6

About (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide (PubChem CID 11959260) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide
PubChem CID11959260
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N3O/c1-14(2)20(21(33)31(3)4)32(13-16-7-5-6-8-18(16)22(24,25)26)17-10-9-15(12-30)19(11-17)23(27,28)29/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1
InChIKeyWNVWMLHYNQRXBI-FQEVSTJZSA-N
XLogP5.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide with MolForge

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Related Compounds

Gsk232420A
CID 11472813
N~2~-[4-Cyano-3-(Trifluoromethyl)phenyl]-N,N-Dimethyl-N~2~-(2,2,2-Trifluoroethyl)-L-Alaninamide
CID 11326074
rac 2-((4-cyano-3-(trifluoromethyl)phenyl)(2,2,2-trifluoroethyl)amino)-N,N-dimethylacetamide
CID 45272032
4-{3-[3-(4-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl}-2-trifluoromethyl-benzonitrile
CID 44265848
4-{3-[3-(3-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl}-2-trifluoromethyl-benzonitrile
CID 44265849
4-[3-(4-Fluoro-butyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 44265850
4-{3-[2-(4-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl}-2-trifluoromethyl-benzonitrile
CID 44265862
4-{3-[2-(3-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl}-2-trifluoromethyl-benzonitrile
CID 44265865
4-[3-(3-Fluoro-propyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 44265872
4-[2-(Dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile
CID 166628704
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-methylpropanamide
CID 146513798
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanamide
CID 146513800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide (CID 11959260) is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide is CC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide?
The InChIKey is WNVWMLHYNQRXBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F6N3O/c1-14(2)20(21(33)31(3)4)32(13-16-7-5-6-8-18(16)22(24,25)26)17-10-9-15(12-30)19(11-17)23(27,28)29/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide?
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide has a molecular weight of 471.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 11959260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).