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

C31H31F3N4O4S — CID 10483887

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide
SMILESCS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H31F3N4O4S/c1-43(41,42)38(27-14-7-15-35-20-27)26-13-6-11-24(18-26)30(40)37-28(17-22-8-3-2-4-9-22)29(39)21-36-19-23-10-5-12-25(16-23)31(32,33)34/h2-16,18,20,28-29,36,39H,17,19,21H2,1H3,(H,37,40)/t28-,29+/m0/s1
InChIKeyXGQFYIAWNPUACI-URLMMPGGSA-N
MW612.67 g/mol
LogP4.69
Rot. Bonds12

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide (PubChem CID 10483887) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide
PubChem CID10483887
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide
SMILESCS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H31F3N4O4S/c1-43(41,42)38(27-14-7-15-35-20-27)26-13-6-11-24(18-26)30(40)37-28(17-22-8-3-2-4-9-22)29(39)21-36-19-23-10-5-12-25(16-23)31(32,33)34/h2-16,18,20,28-29,36,39H,17,19,21H2,1H3,(H,37,40)/t28-,29+/m0/s1
InChIKeyXGQFYIAWNPUACI-URLMMPGGSA-N
XLogP4.69
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide (CID 10483887) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide is CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide?
The InChIKey is XGQFYIAWNPUACI-URLMMPGGSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-43(41,42)38(27-14-7-15-35-20-27)26-13-6-11-24(18-26)30(40)37-28(17-22-8-3-2-4-9-22)29(39)21-36-19-23-10-5-12-25(16-23)31(32,33)34/h2-16,18,20,28-29,36,39H,17,19,21H2,1H3,(H,37,40)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide has a molecular weight of 612.67 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-[methylsulfonyl(pyridin-3-yl)amino]benzamide is sourced from PubChem (CID 10483887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).