2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

C21H21ClF3N3O — CID 11960002

IUPAC2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O/c1-4-19(20(29)27(2)3)28(13-15-7-5-6-8-18(15)22)16-10-9-14(12-26)17(11-16)21(23,24)25/h5-11,19H,4,13H2,1-3H3
InChIKeyVWYBWBLYGBXXAU-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.10
Rot. Bonds6

About 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (PubChem CID 11960002) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
PubChem CID11960002
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O/c1-4-19(20(29)27(2)3)28(13-15-7-5-6-8-18(15)22)16-10-9-14(12-26)17(11-16)21(23,24)25/h5-11,19H,4,13H2,1-3H3
InChIKeyVWYBWBLYGBXXAU-UHFFFAOYSA-N
XLogP5.10
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
4-[(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 59776799
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 59776790
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The IUPAC name of 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (CID 11960002) is 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.
What is the SMILES notation for 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The canonical SMILES for 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is CCC(C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The InChIKey is VWYBWBLYGBXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-4-19(20(29)27(2)3)28(13-15-7-5-6-8-18(15)22)16-10-9-14(12-26)17(11-16)21(23,24)25/h5-11,19H,4,13H2,1-3H3.
What are the key properties of 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide has a molecular weight of 423.87 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is sourced from PubChem (CID 11960002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).