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

C20H19ClF3N3O — CID 11948710

IUPAC(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O/c1-13(19(28)26(2)3)27(12-15-6-4-5-7-18(15)21)16-9-8-14(11-25)17(10-16)20(22,23)24/h4-10,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyYYYCLERCAHLHKD-ZDUSSCGKSA-N
MW409.84 g/mol
LogP4.71
Rot. Bonds5

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

(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (PubChem CID 11948710) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
PubChem CID11948710
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O/c1-13(19(28)26(2)3)27(12-15-6-4-5-7-18(15)21)16-9-8-14(11-25)17(10-16)20(22,23)24/h4-10,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyYYYCLERCAHLHKD-ZDUSSCGKSA-N
XLogP4.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (CID 11948710) is (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is YYYCLERCAHLHKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c1-13(19(28)26(2)3)27(12-15-6-4-5-7-18(15)21)16-9-8-14(11-25)17(10-16)20(22,23)24/h4-10,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide has a molecular weight of 409.84 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 11948710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).