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

C32H30Cl2F3N3O4S — CID 118324002

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

(E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol (PubChem CID 118324002) has the molecular formula C32H30Cl2F3N3O4S and a molecular weight of 680.58 g/mol. Its IUPAC name is (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol
• PubChem CID: 118324002
• Molecular Formula: C32H30Cl2F3N3O4S
• Molecular Weight: 680.58 g/mol
• Exact Mass: 679.13
• IUPAC Name: (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol
• SMILES: COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(/C=C/CO)c2n1
• InChI: InChI=1S/C32H30Cl2F3N3O4S/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/h2-11,17-19,26,30,41H,12-16H2,1H3,(H,38,39)/b3-2+
• InChIKey: HGAYVJKMHMDCIL-NSCUHMNNSA-N
• XLogP: 7.46
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.58
LogP ≤ 5	7.46
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 (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol?

The IUPAC name of (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol (CID 118324002) is (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol.

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

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

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

The InChIKey is HGAYVJKMHMDCIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O4S/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/h2-11,17-19,26,30,41H,12-16H2,1H3,(H,38,39)/b3-2+.

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

(E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol has a molecular weight of 680.58 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol is sourced from PubChem (CID 118324002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).