2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide

C31H29Cl2F3N4O2 — CID 158254602

About 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide

2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide (PubChem CID 158254602) has the molecular formula C31H29Cl2F3N4O2 and a molecular weight of 617.50 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide
• PubChem CID: 158254602
• Molecular Formula: C31H29Cl2F3N4O2
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide
• SMILES: NC(=O)Cn1c(=O)cc(NC2CCN(CC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C31H29Cl2F3N4O2/c32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-27-25(15-21)26(16-29(42)40(27)17-28(37)41)38-24-11-13-39(14-12-24)18-31(34,35)36/h1-10,15-16,24,30,38H,11-14,17-18H2,(H2,37,41)
• InChIKey: GHCXSMCBZJDUGE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 80.36 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	617.50
LogP ≤ 5	6.41
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 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide?

The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide (CID 158254602) is 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide.

What is the SMILES notation for 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide?

The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide is NC(=O)Cn1c(=O)cc(NC2CCN(CC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.

What is the InChIKey of 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide?

The InChIKey is GHCXSMCBZJDUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F3N4O2/c32-22-6-1-19(2-7-22)30(20-3-8-23(33)9-4-20)21-5-10-27-25(15-21)26(16-29(42)40(27)17-28(37)41)38-24-11-13-39(14-12-24)18-31(34,35)36/h1-10,15-16,24,30,38H,11-14,17-18H2,(H2,37,41).

What are the key properties of 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide?

2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide has a molecular weight of 617.50 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide is sourced from PubChem (CID 158254602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).