N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide

C19H18F3N3O — CID 56584076

IUPACN-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O/c1-12(2)18(26)25-15-6-3-13(4-7-15)11-24-16-8-5-14(10-23)17(9-16)19(20,21)22/h3-9,12,24H,11H2,1-2H3,(H,25,26)
InChIKeyUXHFXZALKARUJO-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.78
Rot. Bonds5

About N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide

N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide (PubChem CID 56584076) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
PubChem CID56584076
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC NameN-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O/c1-12(2)18(26)25-15-6-3-13(4-7-15)11-24-16-8-5-14(10-23)17(9-16)19(20,21)22/h3-9,12,24H,11H2,1-2H3,(H,25,26)
InChIKeyUXHFXZALKARUJO-UHFFFAOYSA-N
XLogP4.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol
CID 142885826
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide (CID 56584076) is N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(CNc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is UXHFXZALKARUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-12(2)18(26)25-15-6-3-13(4-7-15)11-24-16-8-5-14(10-23)17(9-16)19(20,21)22/h3-9,12,24H,11H2,1-2H3,(H,25,26).
What are the key properties of N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 361.37 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 56584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).