4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

C26H34F3N3O4S — CID 132686370

IUPAC4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34F3N3O4S/c1-19(2)30-25(34)20(3)31(17-15-21-10-6-5-7-11-21)24(33)14-9-16-32(37(4,35)36)23-13-8-12-22(18-23)26(27,28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,30,34)
InChIKeyQQLTXFQYVMLSIJ-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.24
Rot. Bonds12

About 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132686370) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID132686370
Molecular FormulaC26H34F3N3O4S
Molecular Weight541.64 g/mol
Exact Mass541.22
IUPAC Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34F3N3O4S/c1-19(2)30-25(34)20(3)31(17-15-21-10-6-5-7-11-21)24(33)14-9-16-32(37(4,35)36)23-13-8-12-22(18-23)26(27,28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,30,34)
InChIKeyQQLTXFQYVMLSIJ-UHFFFAOYSA-N
XLogP4.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725949
(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
CID 100514848
N-[(2-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194465
N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125046079
N-benzyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100567212
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726360
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132680137
N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125068632
N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132689287
N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132732939
(2R)-2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125053711
N-[(3,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100539372

Frequently Asked Questions

What is the IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (CID 132686370) is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is CC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is QQLTXFQYVMLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-19(2)30-25(34)20(3)31(17-15-21-10-6-5-7-11-21)24(33)14-9-16-32(37(4,35)36)23-13-8-12-22(18-23)26(27,28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,30,34).
What are the key properties of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 541.64 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132686370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).