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

C31H32BrF3N4O4S — CID 54580003

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide
SMILESBr.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIInChI=1S/C31H31F3N4O4S.BrH/c1-43(41,42)38(29-15-5-6-16-36-29)26-14-8-12-24(19-26)30(40)37-27(18-22-9-3-2-4-10-22)28(39)21-35-20-23-11-7-13-25(17-23)31(32,33)34;/h2-17,19,27-28,35,39H,18,20-21H2,1H3,(H,37,40);1H/t27-,28+;/m0./s1
InChIKeyQCLXQWGCTBOAON-DUZWKJOOSA-N
MW693.59 g/mol
LogP5.27
Rot. Bonds12

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide (PubChem CID 54580003) has the molecular formula C31H32BrF3N4O4S and a molecular weight of 693.59 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide
PubChem CID54580003
Molecular FormulaC31H32BrF3N4O4S
Molecular Weight693.59 g/mol
Exact Mass692.13
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide
SMILESBr.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIInChI=1S/C31H31F3N4O4S.BrH/c1-43(41,42)38(29-15-5-6-16-36-29)26-14-8-12-24(19-26)30(40)37-27(18-22-9-3-2-4-10-22)28(39)21-35-20-23-11-7-13-25(17-23)31(32,33)34;/h2-17,19,27-28,35,39H,18,20-21H2,1H3,(H,37,40);1H/t27-,28+;/m0./s1
InChIKeyQCLXQWGCTBOAON-DUZWKJOOSA-N
XLogP5.27
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.59
LogP ≤ 55.27
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-2-yl)amino]benzamide;hydrobromide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide (CID 54580003) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide is Br.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide?
The InChIKey is QCLXQWGCTBOAON-DUZWKJOOSA-N. The full InChI is InChI=1S/C31H31F3N4O4S.BrH/c1-43(41,42)38(29-15-5-6-16-36-29)26-14-8-12-24(19-26)30(40)37-27(18-22-9-3-2-4-10-22)28(39)21-35-20-23-11-7-13-25(17-23)31(32,33)34;/h2-17,19,27-28,35,39H,18,20-21H2,1H3,(H,37,40);1H/t27-,28+;/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-2-yl)amino]benzamide;hydrobromide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[methylsulfonyl(pyridin-2-yl)amino]benzamide;hydrobromide has a molecular weight of 693.59 g/mol, XLogP of 5.27, 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-2-yl)amino]benzamide;hydrobromide is sourced from PubChem (CID 54580003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).