N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride

C35H40ClF6N3O4S — CID 87797991

About N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride

N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride (PubChem CID 87797991) has the molecular formula C35H40ClF6N3O4S and a molecular weight of 748.23 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride
• PubChem CID: 87797991
• Molecular Formula: C35H40ClF6N3O4S
• Molecular Weight: 748.23 g/mol
• Exact Mass: 747.23
• IUPAC Name: N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride
• SMILES: Cl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C35H39F6N3O4S.ClH/c36-34(37,38)28-14-24(15-29(20-28)35(39,40)41)21-42-22-32(45)31(16-23-8-2-1-3-9-23)43-33(46)27-17-26(25-10-4-5-11-25)18-30(19-27)44-12-6-7-13-49(44,47)48;/h1-3,8-9,14-15,17-20,25,31-32,42,45H,4-7,10-13,16,21-22H2,(H,43,46);1H/t31-,32+;/m0./s1
• InChIKey: VDNLLAPUGOXUJB-XJEPUKKESA-N
• XLogP: 7.23
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.23
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride (CID 87797991) is N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride is Cl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride?

The InChIKey is VDNLLAPUGOXUJB-XJEPUKKESA-N. The full InChI is InChI=1S/C35H39F6N3O4S.ClH/c36-34(37,38)28-14-24(15-29(20-28)35(39,40)41)21-42-22-32(45)31(16-23-8-2-1-3-9-23)43-33(46)27-17-26(25-10-4-5-11-25)18-30(19-27)44-12-6-7-13-49(44,47)48;/h1-3,8-9,14-15,17-20,25,31-32,42,45H,4-7,10-13,16,21-22H2,(H,43,46);1H/t31-,32+;/m0./s1.

What are the key properties of N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride?

N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride has a molecular weight of 748.23 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 87797991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).