(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide

C16H17F6N3O — CID 87746566

IUPAC(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-10(14(26)24(2)3)25(7-6-15(17,18)19)12-5-4-11(9-23)13(8-12)16(20,21)22/h4-5,8,10H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyGNHAWVONPNFLAY-JTQLQIEISA-N
MW381.32 g/mol
LogP3.81
Rot. Bonds5

About (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide (PubChem CID 87746566) has the molecular formula C16H17F6N3O and a molecular weight of 381.32 g/mol. Its IUPAC name is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
PubChem CID87746566
Molecular FormulaC16H17F6N3O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c1-10(14(26)24(2)3)25(7-6-15(17,18)19)12-5-4-11(9-23)13(8-12)16(20,21)22/h4-5,8,10H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyGNHAWVONPNFLAY-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-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide with MolForge

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Related Compounds

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 59776790
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
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
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
CID 11959231
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960002
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide (CID 87746566) is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is GNHAWVONPNFLAY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F6N3O/c1-10(14(26)24(2)3)25(7-6-15(17,18)19)12-5-4-11(9-23)13(8-12)16(20,21)22/h4-5,8,10H,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide?
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide 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-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 87746566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).