3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

C20H21F3N2O2S — CID 123790191

IUPAC3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKLQHQESYKVYFOB-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.75
Rot. Bonds6

About 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (PubChem CID 123790191) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
PubChem CID123790191
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKLQHQESYKVYFOB-UHFFFAOYSA-N
XLogP4.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 144744588
2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123270019
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-methylbenzamide
CID 42427396
2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 119752461
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (CID 123790191) is 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is CSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is KLQHQESYKVYFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 123790191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).