(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C35H31BrF4N2O6S — CID 23749137

About (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749137) has the molecular formula C35H31BrF4N2O6S and a molecular weight of 763.60 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23749137
• Molecular Formula: C35H31BrF4N2O6S
• Molecular Weight: 763.60 g/mol
• Exact Mass: 762.10
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C35H31BrF4N2O6S/c36-30-10-5-4-9-29(30)31-34(15-18-49(45,46)28-7-2-1-3-8-28,33(44)41-22-23-19-25(35(38,39)40)21-26(37)20-23)42-32(48-31)24-11-13-27(14-12-24)47-17-6-16-43/h1-5,7-14,19-21,31,43H,6,15-18,22H2,(H,41,44)/t31-,34-/m1/s1
• InChIKey: PKHJURGCUHTMQP-QIKUIUABSA-N
• XLogP: 6.81
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23749137) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

What is the InChIKey of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is PKHJURGCUHTMQP-QIKUIUABSA-N. The full InChI is InChI=1S/C35H31BrF4N2O6S/c36-30-10-5-4-9-29(30)31-34(15-18-49(45,46)28-7-2-1-3-8-28,33(44)41-22-23-19-25(35(38,39)40)21-26(37)20-23)42-32(48-31)24-11-13-27(14-12-24)47-17-6-16-43/h1-5,7-14,19-21,31,43H,6,15-18,22H2,(H,41,44)/t31-,34-/m1/s1.

What are the key properties of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 763.60 g/mol, XLogP of 6.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).