6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

C35H38Cl2F3N3O4S — CID 162598573

About 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 162598573) has the molecular formula C35H38Cl2F3N3O4S and a molecular weight of 724.67 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
• PubChem CID: 162598573
• Molecular Formula: C35H38Cl2F3N3O4S
• Molecular Weight: 724.67 g/mol
• Exact Mass: 723.19
• IUPAC Name: 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
• SMILES: CC(C)OCCC(C)Oc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C35H38Cl2F3N3O4S/c1-22(2)46-19-16-23(3)47-33-21-32(41-29-14-17-43(18-15-29)48(44,45)35(38,39)40)30-20-26(8-13-31(30)42-33)34(24-4-9-27(36)10-5-24)25-6-11-28(37)12-7-25/h4-13,20-23,29,34H,14-19H2,1-3H3,(H,41,42)
• InChIKey: OVKBJTLTDZZWMR-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
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 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?

The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 162598573) is 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?

The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is CC(C)OCCC(C)Oc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?

The InChIKey is OVKBJTLTDZZWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2F3N3O4S/c1-22(2)46-19-16-23(3)47-33-21-32(41-29-14-17-43(18-15-29)48(44,45)35(38,39)40)30-20-26(8-13-31(30)42-33)34(24-4-9-27(36)10-5-24)25-6-11-28(37)12-7-25/h4-13,20-23,29,34H,14-19H2,1-3H3,(H,41,42).

What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?

6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 724.67 g/mol, XLogP of 9.03, 12 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-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 162598573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).