4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C20H20F4N2O2 — CID 18276547

IUPAC4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-12(2)17(26-18(27)14-5-9-16(21)10-6-14)19(28)25-11-13-3-7-15(8-4-13)20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMHUFXRBEEKRIQW-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.92
Rot. Bonds6

About 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 18276547) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID18276547
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-12(2)17(26-18(27)14-5-9-16(21)10-6-14)19(28)25-11-13-3-7-15(8-4-13)20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMHUFXRBEEKRIQW-UHFFFAOYSA-N
XLogP3.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
5-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245822
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7997570
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
CID 55586482
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 18276547) is 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is MHUFXRBEEKRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-12(2)17(26-18(27)14-5-9-16(21)10-6-14)19(28)25-11-13-3-7-15(8-4-13)20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 396.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 18276547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).