[(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C32H35BrN2O5 — CID 23975529

About [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23975529) has the molecular formula C32H35BrN2O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• PubChem CID: 23975529
• Molecular Formula: C32H35BrN2O5
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.17
• IUPAC Name: [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C32H35BrN2O5/c1-38-27-11-7-10-24(21-27)29-32(22-25-9-3-4-12-28(25)33,31(37)35-17-5-2-6-18-35)34-30(40-29)23-13-15-26(16-14-23)39-20-8-19-36/h3-4,7,9-16,21,29,36H,2,5-6,8,17-20,22H2,1H3/t29-,32-/m1/s1
• InChIKey: NJEFRROMNQVYDH-QLWXXVCSSA-N
• XLogP: 5.73
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 23975529) is [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)N2CCCCC2)c1.

What is the InChIKey of [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The InChIKey is NJEFRROMNQVYDH-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H35BrN2O5/c1-38-27-11-7-10-24(21-27)29-32(22-25-9-3-4-12-28(25)33,31(37)35-17-5-2-6-18-35)34-30(40-29)23-13-15-26(16-14-23)39-20-8-19-36/h3-4,7,9-16,21,29,36H,2,5-6,8,17-20,22H2,1H3/t29-,32-/m1/s1.

What are the key properties of [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

[(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 607.55 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23975529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).