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

C33H34Cl2F3N3O4S — CID 118324057

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

6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118324057) has the molecular formula C33H34Cl2F3N3O4S and a molecular weight of 696.62 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
• PubChem CID: 118324057
• Molecular Formula: C33H34Cl2F3N3O4S
• Molecular Weight: 696.62 g/mol
• Exact Mass: 695.16
• IUPAC Name: 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
• SMILES: COCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)cc(OC)nc12
• InChI: InChI=1S/C33H34Cl2F3N3O4S/c1-44-17-3-4-23-18-24(31(21-5-9-25(34)10-6-21)22-7-11-26(35)12-8-22)19-28-29(20-30(45-2)40-32(23)28)39-27-13-15-41(16-14-27)46(42,43)33(36,37)38/h5-12,18-20,27,31H,3-4,13-17H2,1-2H3,(H,39,40)
• InChIKey: SEBWLCYJGKCBRN-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.62
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?

The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118324057) is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

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

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

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

The InChIKey is SEBWLCYJGKCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F3N3O4S/c1-44-17-3-4-23-18-24(31(21-5-9-25(34)10-6-21)22-7-11-26(35)12-8-22)19-28-29(20-30(45-2)40-32(23)28)39-27-13-15-41(16-14-27)46(42,43)33(36,37)38/h5-12,18-20,27,31H,3-4,13-17H2,1-2H3,(H,39,40).

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

6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 696.62 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).