N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide

C33H34F3N3O4S — CID 85143246

IUPACN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
SMILESCc1ccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C33H34F3N3O4S/c1-23-16-17-26(20-30(23)39(44(2,42)43)28-14-7-4-8-15-28)32(41)38-29(19-24-10-5-3-6-11-24)31(40)22-37-21-25-12-9-13-27(18-25)33(34,35)36/h3-18,20,29,31,37,40H,19,21-22H2,1-2H3,(H,38,41)
InChIKeyHYNKIPABGATMMG-UHFFFAOYSA-N
MW625.71 g/mol
LogP5.60
Rot. Bonds12

About N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide

N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide (PubChem CID 85143246) has the molecular formula C33H34F3N3O4S and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
PubChem CID85143246
Molecular FormulaC33H34F3N3O4S
Molecular Weight625.71 g/mol
Exact Mass625.22
IUPAC NameN-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
SMILESCc1ccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C33H34F3N3O4S/c1-23-16-17-26(20-30(23)39(44(2,42)43)28-14-7-4-8-15-28)32(41)38-29(19-24-10-5-3-6-11-24)31(40)22-37-21-25-12-9-13-27(18-25)33(34,35)36/h3-18,20,29,31,37,40H,19,21-22H2,1-2H3,(H,38,41)
InChIKeyHYNKIPABGATMMG-UHFFFAOYSA-N
XLogP5.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
CID 10078229
3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10327885
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid
CID 11765776
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
N-[(2S,3R)-2-benzyl-3-hydroxy-1-(N-methylsulfonylanilino)-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]sulfanylbenzamide
CID 87913505
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68671146
3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide
CID 142954847
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide (CID 85143246) is N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide is Cc1ccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide?
The InChIKey is HYNKIPABGATMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4S/c1-23-16-17-26(20-30(23)39(44(2,42)43)28-14-7-4-8-15-28)32(41)38-29(19-24-10-5-3-6-11-24)31(40)22-37-21-25-12-9-13-27(18-25)33(34,35)36/h3-18,20,29,31,37,40H,19,21-22H2,1-2H3,(H,38,41).
What are the key properties of N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide?
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide has a molecular weight of 625.71 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 85143246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).