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

C34H32F2N2O5 — CID 23807440

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

(4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807440) has the molecular formula C34H32F2N2O5 and a molecular weight of 586.63 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23807440
• Molecular Formula: C34H32F2N2O5
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.23
• IUPAC Name: (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C(=O)NCc2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C34H32F2N2O5/c1-41-28-10-5-9-26(20-28)31-34(21-23-7-3-2-4-8-23,33(40)37-22-24-11-16-29(35)30(36)19-24)38-32(43-31)25-12-14-27(15-13-25)42-18-6-17-39/h2-5,7-16,19-20,31,39H,6,17-18,21-22H2,1H3,(H,37,40)/t31-,34-/m1/s1
• InChIKey: BEUYJKWVUULYMI-QIKUIUABSA-N
• XLogP: 5.55
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23807440) is (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C(=O)NCc2ccc(F)c(F)c2)c1.

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

The InChIKey is BEUYJKWVUULYMI-QIKUIUABSA-N. The full InChI is InChI=1S/C34H32F2N2O5/c1-41-28-10-5-9-26(20-28)31-34(21-23-7-3-2-4-8-23,33(40)37-22-24-11-16-29(35)30(36)19-24)38-32(43-31)25-12-14-27(15-13-25)42-18-6-17-39/h2-5,7-16,19-20,31,39H,6,17-18,21-22H2,1H3,(H,37,40)/t31-,34-/m1/s1.

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

(4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).