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

C33H34F3N3O4S — CID 10100482

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C33H34F3N3O4S/c1-23-28(17-10-18-30(23)39(44(2,42)43)27-15-7-4-8-16-27)32(41)38-29(20-24-11-5-3-6-12-24)31(40)22-37-21-25-13-9-14-26(19-25)33(34,35)36/h3-19,29,31,37,40H,20-22H2,1-2H3,(H,38,41)/t29-,31+/m0/s1
InChIKeyXYPSUEPECMURMW-IGYGKHONSA-N
MW625.71 g/mol
LogP5.60
Rot. Bonds12

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide (PubChem CID 10100482) has the molecular formula C33H34F3N3O4S and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide
PubChem CID10100482
Molecular FormulaC33H34F3N3O4S
Molecular Weight625.71 g/mol
Exact Mass625.22
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C33H34F3N3O4S/c1-23-28(17-10-18-30(23)39(44(2,42)43)27-15-7-4-8-16-27)32(41)38-29(20-24-11-5-3-6-12-24)31(40)22-37-21-25-13-9-14-26(19-25)33(34,35)36/h3-19,29,31,37,40H,20-22H2,1-2H3,(H,38,41)/t29-,31+/m0/s1
InChIKeyXYPSUEPECMURMW-IGYGKHONSA-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

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CID 5287532
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
CID 9939419
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
Gsk-188909
CID 15981486
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878893
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 25190488
Hydroxyethylamine derivative, 7
CID 44143258
Hydroxyethylamine derivative, 10
CID 44143260
Hydroxyethylamine derivative, 25
CID 44143271
3-Benzoyl-N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 5327063
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-methanesulfonamidobenzene-1,3-dicarboxamide
CID 11169204
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(N-methylpropane-2-sulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 11342476

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide (CID 10100482) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide?
The InChIKey is XYPSUEPECMURMW-IGYGKHONSA-N. The full InChI is InChI=1S/C33H34F3N3O4S/c1-23-28(17-10-18-30(23)39(44(2,42)43)27-15-7-4-8-16-27)32(41)38-29(20-24-11-5-3-6-12-24)31(40)22-37-21-25-13-9-14-26(19-25)33(34,35)36/h3-19,29,31,37,40H,20-22H2,1-2H3,(H,38,41)/t29-,31+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-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-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-methyl-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10100482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).