6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine

C34H36Cl2F3N3O2 — CID 162207082

About 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 162207082) has the molecular formula C34H36Cl2F3N3O2 and a molecular weight of 646.58 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine
• PubChem CID: 162207082
• Molecular Formula: C34H36Cl2F3N3O2
• Molecular Weight: 646.58 g/mol
• Exact Mass: 645.21
• IUPAC Name: 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine
• SMILES: COCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(CC(F)(F)F)CC3)cc(OC)nc12
• InChI: InChI=1S/C34H36Cl2F3N3O2/c1-43-17-3-4-24-18-25(32(22-5-9-26(35)10-6-22)23-7-11-27(36)12-8-23)19-29-30(20-31(44-2)41-33(24)29)40-28-13-15-42(16-14-28)21-34(37,38)39/h5-12,18-20,28,32H,3-4,13-17,21H2,1-2H3,(H,40,41)
• InChIKey: ZSIJXYCHGBLXNF-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.58
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine?

The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine (CID 162207082) is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine.

What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine?

The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine is COCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(CC(F)(F)F)CC3)cc(OC)nc12.

What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine?

The InChIKey is ZSIJXYCHGBLXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2F3N3O2/c1-43-17-3-4-24-18-25(32(22-5-9-26(35)10-6-22)23-7-11-27(36)12-8-23)19-29-30(20-31(44-2)41-33(24)29)40-28-13-15-42(16-14-28)21-34(37,38)39/h5-12,18-20,28,32H,3-4,13-17,21H2,1-2H3,(H,40,41).

What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine?

6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 646.58 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 162207082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).