N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

C51H51N3O5 — CID 176788593

About N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (PubChem CID 176788593) has the molecular formula C51H51N3O5 and a molecular weight of 785.99 g/mol. Its IUPAC name is N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
• PubChem CID: 176788593
• Molecular Formula: C51H51N3O5
• Molecular Weight: 785.99 g/mol
• Exact Mass: 785.38
• IUPAC Name: N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
• SMILES: COc1ccc(N2CCC(c3ccccc3)CC2)cc1NC(=O)c1ccc(-c2ccc(OCc3ccc(OC4CCN(C(=O)c5ccc(C)cc5)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C51H51N3O5/c1-36-8-12-43(13-9-36)51(56)54-32-28-47(29-33-54)59-46-21-10-37(11-22-46)35-58-45-23-18-40(19-24-45)39-14-16-42(17-15-39)50(55)52-48-34-44(20-25-49(48)57-2)53-30-26-41(27-31-53)38-6-4-3-5-7-38/h3-25,34,41,47H,26-33,35H2,1-2H3,(H,52,55)
• InChIKey: ZNGONTGBKBLFHC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.99
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?

The IUPAC name of N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (CID 176788593) is N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.

What is the SMILES notation for N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?

The canonical SMILES for N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is COc1ccc(N2CCC(c3ccccc3)CC2)cc1NC(=O)c1ccc(-c2ccc(OCc3ccc(OC4CCN(C(=O)c5ccc(C)cc5)CC4)cc3)cc2)cc1.

What is the InChIKey of N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?

The InChIKey is ZNGONTGBKBLFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O5/c1-36-8-12-43(13-9-36)51(56)54-32-28-47(29-33-54)59-46-21-10-37(11-22-46)35-58-45-23-18-40(19-24-45)39-14-16-42(17-15-39)50(55)52-48-34-44(20-25-49(48)57-2)53-30-26-41(27-31-53)38-6-4-3-5-7-38/h3-25,34,41,47H,26-33,35H2,1-2H3,(H,52,55).

What are the key properties of N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?

N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide has a molecular weight of 785.99 g/mol, XLogP of 10.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is sourced from PubChem (CID 176788593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).