N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide

C24H20F6N2O4S — CID 56836621

IUPACN-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CNCC(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F6N2O4S/c1-37(34,35)18-9-7-17(8-10-18)32-22(33)15-6-11-19(16(12-15)13-31-14-23(25,26)27)20-4-2-3-5-21(20)36-24(28,29)30/h2-12,31H,13-14H2,1H3,(H,32,33)
InChIKeyXWKKXJRYLCYJTH-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.56
Rot. Bonds8

About N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide

N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 56836621) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID56836621
Molecular FormulaC24H20F6N2O4S
Molecular Weight546.49 g/mol
Exact Mass546.10
IUPAC NameN-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CNCC(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F6N2O4S/c1-37(34,35)18-9-7-17(8-10-18)32-22(33)15-6-11-19(16(12-15)13-31-14-23(25,26)27)20-4-2-3-5-21(20)36-24(28,29)30/h2-12,31H,13-14H2,1H3,(H,32,33)
InChIKeyXWKKXJRYLCYJTH-UHFFFAOYSA-N
XLogP5.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide
CID 71715668
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000
2-(4-ethylsulfonylphenyl)-2-hydroxy-N-[3-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540017
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]naphthalene-2-carboxamide
CID 9474695
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
4-(methanesulfonamido)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 41479006
N-[4-[4-chloro-2-(trifluoromethoxy)phenyl]-3-methylphenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71289939
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
N-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-methoxy-2-(4-methylsulfonylphenyl)propanamide
CID 157046219
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide (CID 56836621) is N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide is CS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CNCC(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XWKKXJRYLCYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c1-37(34,35)18-9-7-17(8-10-18)32-22(33)15-6-11-19(16(12-15)13-31-14-23(25,26)27)20-4-2-3-5-21(20)36-24(28,29)30/h2-12,31H,13-14H2,1H3,(H,32,33).
What are the key properties of N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 546.49 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 56836621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).