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

C22H24F3N3O — CID 11960097

IUPAC2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O/c1-5-20(21(29)27(3)4)28(14-17-9-7-6-8-15(17)2)18-11-10-16(13-26)19(12-18)22(23,24)25/h6-12,20H,5,14H2,1-4H3
InChIKeyKBEXRAYNSZVIQA-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.76
Rot. Bonds6

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

2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (PubChem CID 11960097) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
PubChem CID11960097
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O/c1-5-20(21(29)27(3)4)28(14-17-9-7-6-8-15(17)2)18-11-10-16(13-26)19(12-18)22(23,24)25/h6-12,20H,5,14H2,1-4H3
InChIKeyKBEXRAYNSZVIQA-UHFFFAOYSA-N
XLogP4.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The IUPAC name of 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (CID 11960097) is 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.
What is the SMILES notation for 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The canonical SMILES for 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is CCC(C(=O)N(C)C)N(Cc1ccccc1C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The InChIKey is KBEXRAYNSZVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-5-20(21(29)27(3)4)28(14-17-9-7-6-8-15(17)2)18-11-10-16(13-26)19(12-18)22(23,24)25/h6-12,20H,5,14H2,1-4H3.
What are the key properties of 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide has a molecular weight of 403.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is sourced from PubChem (CID 11960097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).