(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide

C16H17F6N3O — CID 87746078

IUPAC(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-4-24(3)14(26)10(2)25(9-15(17,18)19)12-6-5-11(8-23)13(7-12)16(20,21)22/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyCBMYZGKOUQKABY-JTQLQIEISA-N
MW381.32 g/mol
LogP3.81
Rot. Bonds5

About (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide

(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide (PubChem CID 87746078) has the molecular formula C16H17F6N3O and a molecular weight of 381.32 g/mol. Its IUPAC name is (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
PubChem CID87746078
Molecular FormulaC16H17F6N3O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-4-24(3)14(26)10(2)25(9-15(17,18)19)12-6-5-11(8-23)13(7-12)16(20,21)22/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyCBMYZGKOUQKABY-JTQLQIEISA-N
XLogP3.81
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
(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
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
4-[(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 59776799
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide (CID 87746078) is (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)[C@H](C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide?
The InChIKey is CBMYZGKOUQKABY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F6N3O/c1-4-24(3)14(26)10(2)25(9-15(17,18)19)12-6-5-11(8-23)13(7-12)16(20,21)22/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide?
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide has a molecular weight of 381.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 87746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).