(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

IUPAC(E)-3-[6-[bis(4-chlorophenyl)methyl]-2-methoxy-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]prop-2-en-1-ol
SMILESCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(/C=C/CO)c2n1
InChIInChI=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+
InChIKeyHGAYVJKMHMDCIL-NSCUHMNNSA-N
MW680.58 g/mol
LogP7.46
Rot. Bonds9

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 CID118324002
Molecular FormulaC32H30Cl2F3N3O4S
Molecular Weight680.58 g/mol
Exact Mass679.13
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
SMILESCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(/C=C/CO)c2n1
InChIInChI=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+
InChIKeyHGAYVJKMHMDCIL-NSCUHMNNSA-N
XLogP7.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).