2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

C37H31Cl2F3N2O3 — CID 22267295

About 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 22267295) has the molecular formula C37H31Cl2F3N2O3 and a molecular weight of 679.57 g/mol. Its IUPAC name is 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 22267295
• Molecular Formula: C37H31Cl2F3N2O3
• Molecular Weight: 679.57 g/mol
• Exact Mass: 678.17
• IUPAC Name: 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1cccc(C2CCN(Cc3cc4c(-c5ccccc5)c(CC(=O)Nc5ccc(Cl)cc5C(F)(F)F)c(=O)oc4cc3Cl)CC2)c1
• InChI: InChI=1S/C37H31Cl2F3N2O3/c1-22-6-5-9-25(16-22)23-12-14-44(15-13-23)21-26-17-28-33(20-31(26)39)47-36(46)29(35(28)24-7-3-2-4-8-24)19-34(45)43-32-11-10-27(38)18-30(32)37(40,41)42/h2-11,16-18,20,23H,12-15,19,21H2,1H3,(H,43,45)
• InChIKey: OHDONRNUTMMJKC-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.57
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (CID 22267295) is 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is Cc1cccc(C2CCN(Cc3cc4c(-c5ccccc5)c(CC(=O)Nc5ccc(Cl)cc5C(F)(F)F)c(=O)oc4cc3Cl)CC2)c1.

What is the InChIKey of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is OHDONRNUTMMJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2F3N2O3/c1-22-6-5-9-25(16-22)23-12-14-44(15-13-23)21-26-17-28-33(20-31(26)39)47-36(46)29(35(28)24-7-3-2-4-8-24)19-34(45)43-32-11-10-27(38)18-30(32)37(40,41)42/h2-11,16-18,20,23H,12-15,19,21H2,1H3,(H,43,45).

What are the key properties of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 679.57 g/mol, XLogP of 9.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22267295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).