3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol

C32H32Cl2F3N3O4S — CID 118323984

About 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol

3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol (PubChem CID 118323984) has the molecular formula C32H32Cl2F3N3O4S and a molecular weight of 682.59 g/mol. Its IUPAC name is 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol
• PubChem CID: 118323984
• Molecular Formula: C32H32Cl2F3N3O4S
• Molecular Weight: 682.59 g/mol
• Exact Mass: 681.14
• IUPAC Name: 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol
• SMILES: COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(CCCO)c2n1
• InChI: InChI=1S/C32H32Cl2F3N3O4S/c1-44-29-19-28(38-26-12-14-40(15-13-26)45(42,43)32(35,36)37)27-18-23(17-22(3-2-16-41)31(27)39-29)30(20-4-8-24(33)9-5-20)21-6-10-25(34)11-7-21/h4-11,17-19,26,30,41H,2-3,12-16H2,1H3,(H,38,39)
• InChIKey: CJBAGRKHMDPZPT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.59
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol?

The IUPAC name of 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol (CID 118323984) is 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol.

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

The canonical SMILES for 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol is COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(CCCO)c2n1.

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

The InChIKey is CJBAGRKHMDPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F3N3O4S/c1-44-29-19-28(38-26-12-14-40(15-13-26)45(42,43)32(35,36)37)27-18-23(17-22(3-2-16-41)31(27)39-29)30(20-4-8-24(33)9-5-20)21-6-10-25(34)11-7-21/h4-11,17-19,26,30,41H,2-3,12-16H2,1H3,(H,38,39).

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

3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol has a molecular weight of 682.59 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]propan-1-ol is sourced from PubChem (CID 118323984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).