N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide

C19H20F3N3O2S — CID 60556371

IUPACN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccccc2SC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-12(2)24-18(27)25-14-9-7-13(8-10-14)11-23-17(26)15-5-3-4-6-16(15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyOJXCUCMWAAELKU-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.76
Rot. Bonds6

About N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide

N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide (PubChem CID 60556371) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
PubChem CID60556371
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccccc2SC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-12(2)24-18(27)25-14-9-7-13(8-10-14)11-23-17(26)15-5-3-4-6-16(15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyOJXCUCMWAAELKU-UHFFFAOYSA-N
XLogP4.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-[(4-acetamidophenyl)methyl]-2-methylsulfanylbenzamide
CID 18153850
N-(2-hydroxypropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 43427741
N-[4-(3-methylbutanoylamino)phenyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55608407
2-(2-fluoroanilino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 60556369
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 55962436
2-(2-methylphenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464831
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 134052140
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55880032
2-methyl-3-(methylamino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 119730362

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide (CID 60556371) is N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2ccccc2SC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide?
The InChIKey is OJXCUCMWAAELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-12(2)24-18(27)25-14-9-7-13(8-10-14)11-23-17(26)15-5-3-4-6-16(15)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide?
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide has a molecular weight of 411.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 60556371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).