4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

C21H25FN2O2S — CID 42904951

IUPAC4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCSc1ccc(CN(C)C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H25FN2O2S/c1-14(2)19(23-20(25)16-7-9-17(22)10-8-16)21(26)24(3)13-15-5-11-18(27-4)12-6-15/h5-12,14,19H,13H2,1-4H3,(H,23,25)
InChIKeyZNBMRVZSOFETGO-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.96
Rot. Bonds7

About 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 42904951) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID42904951
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCSc1ccc(CN(C)C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H25FN2O2S/c1-14(2)19(23-20(25)16-7-9-17(22)10-8-16)21(26)24(3)13-15-5-11-18(27-4)12-6-15/h5-12,14,19H,13H2,1-4H3,(H,23,25)
InChIKeyZNBMRVZSOFETGO-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611
4-fluoro-N-[3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86920284
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
4-fluoro-N-[3-methyl-1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 86929167
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55942559
4-fluoro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55897590
N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
CID 107024227

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (CID 42904951) is 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is CSc1ccc(CN(C)C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZNBMRVZSOFETGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-14(2)19(23-20(25)16-7-9-17(22)10-8-16)21(26)24(3)13-15-5-11-18(27-4)12-6-15/h5-12,14,19H,13H2,1-4H3,(H,23,25).
What are the key properties of 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 388.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42904951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).