N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide

C20H17F3N2O2 — CID 70688915

IUPACN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17F3N2O2/c1-12(2)17(18(26)14-9-7-13(11-24)8-10-14)25-19(27)15-5-3-4-6-16(15)20(21,22)23/h3-10,12,17H,1-2H3,(H,25,27)
InChIKeyRFWQIWOJUKZICG-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.21
Rot. Bonds5

About N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide

N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 70688915) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID70688915
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC NameN-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17F3N2O2/c1-12(2)17(18(26)14-9-7-13(11-24)8-10-14)25-19(27)15-5-3-4-6-16(15)20(21,22)23/h3-10,12,17H,1-2H3,(H,25,27)
InChIKeyRFWQIWOJUKZICG-UHFFFAOYSA-N
XLogP4.21
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
4-((3R)-3-((2-(4-fluorophenyl)-2-oxoethyl)amino)butyl)benzamide
CID 15991577
N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide
CID 24856363
(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
Teijin-lead_cmp_5
CID 44353447
(2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11375798
N3-Cyclobutyl-N4'-(cyclopropylmethyl)-6-methyl-[1,1'-biphenyl]-3,4'-dicarboxamide
CID 44578255
(2S)-N-(cyanomethyl)-3-phenyl-2-[(4-phenylphenyl)formamido]propanamide
CID 11696652
4-[(3R)-3-[(2-oxo-2-phenylethyl)amino]butyl]benzamide
CID 23647079
4-[(3R)-3-{[2-(3,4-difluorophenyl)-2-oxoethyl]amino}butyl]benzamide
CID 23647080

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide (CID 70688915) is N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is RFWQIWOJUKZICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-12(2)17(18(26)14-9-7-13(11-24)8-10-14)25-19(27)15-5-3-4-6-16(15)20(21,22)23/h3-10,12,17H,1-2H3,(H,25,27).
What are the key properties of N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide?
N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 374.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 70688915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).