N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide

C40H35N3O6 — CID 132531152

About N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 132531152) has the molecular formula C40H35N3O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 132531152
• Molecular Formula: C40H35N3O6
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H](O)c2ccc(-n3ccc(NC(=O)c4ccccc4)nc3=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H35N3O6/c1-47-34-21-15-31(16-22-34)40(30-11-7-4-8-12-30,32-17-23-35(48-2)24-18-32)49-27-36(44)28-13-19-33(20-14-28)43-26-25-37(42-39(43)46)41-38(45)29-9-5-3-6-10-29/h3-26,36,44H,27H2,1-2H3,(H,41,42,45,46)/t36-/m1/s1
• InChIKey: VIUBMBLLMNZPEO-PSXMRANNSA-N
• XLogP: 6.54
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide (CID 132531152) is N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@@H](O)c2ccc(-n3ccc(NC(=O)c4ccccc4)nc3=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is VIUBMBLLMNZPEO-PSXMRANNSA-N. The full InChI is InChI=1S/C40H35N3O6/c1-47-34-21-15-31(16-22-34)40(30-11-7-4-8-12-30,32-17-23-35(48-2)24-18-32)49-27-36(44)28-13-19-33(20-14-28)43-26-25-37(42-39(43)46)41-38(45)29-9-5-3-6-10-29/h3-26,36,44H,27H2,1-2H3,(H,41,42,45,46)/t36-/m1/s1.

What are the key properties of N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 653.74 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(1S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]phenyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 132531152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).