(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

C40H35F3N2O4 — CID 23976174

About (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976174) has the molecular formula C40H35F3N2O4 and a molecular weight of 664.72 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976174
• Molecular Formula: C40H35F3N2O4
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.25
• IUPAC Name: (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H35F3N2O4/c41-40(42,43)34-14-7-11-29(25-34)27-44-38(47)39(26-28-9-3-1-4-10-28)36(32-17-15-31(16-18-32)30-12-5-2-6-13-30)49-37(45-39)33-19-21-35(22-20-33)48-24-8-23-46/h1-7,9-22,25,36,46H,8,23-24,26-27H2,(H,44,47)/t36-,39-/m1/s1
• InChIKey: NRSJHAIFFYLUSO-AEGYFVCZSA-N
• XLogP: 7.95
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23976174) is (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is NRSJHAIFFYLUSO-AEGYFVCZSA-N. The full InChI is InChI=1S/C40H35F3N2O4/c41-40(42,43)34-14-7-11-29(25-34)27-44-38(47)39(26-28-9-3-1-4-10-28)36(32-17-15-31(16-18-32)30-12-5-2-6-13-30)49-37(45-39)33-19-21-35(22-20-33)48-24-8-23-46/h1-7,9-22,25,36,46H,8,23-24,26-27H2,(H,44,47)/t36-,39-/m1/s1.

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

(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 664.72 g/mol, XLogP of 7.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).