4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide

C34H31Cl2N5O — CID 118916060

About 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 118916060) has the molecular formula C34H31Cl2N5O and a molecular weight of 596.56 g/mol. Its IUPAC name is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 118916060
• Molecular Formula: C34H31Cl2N5O
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.19
• IUPAC Name: 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: NC(=O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C34H31Cl2N5O/c35-27-10-5-23(6-11-27)32(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)34(39-21-38-31)40-29-15-17-41(18-16-29)20-22-1-3-25(4-2-22)33(37)42/h1-14,19,21,29,32H,15-18,20H2,(H2,37,42)(H,38,39,40)
• InChIKey: ZLRUPVLKUITRKC-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide (CID 118916060) is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.

What is the InChIKey of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?

The InChIKey is ZLRUPVLKUITRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O/c35-27-10-5-23(6-11-27)32(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)34(39-21-38-31)40-29-15-17-41(18-16-29)20-22-1-3-25(4-2-22)33(37)42/h1-14,19,21,29,32H,15-18,20H2,(H2,37,42)(H,38,39,40).

What are the key properties of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?

4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 596.56 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118916060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).