methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate

C35H36Cl2F3N3O5S — CID 118329996

IUPACmethyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C35H36Cl2F3N3O5S/c1-47-33(44)5-3-2-4-20-48-32-22-31(41-28-16-18-43(19-17-28)49(45,46)35(38,39)40)29-21-25(10-15-30(29)42-32)34(23-6-11-26(36)12-7-23)24-8-13-27(37)14-9-24/h6-15,21-22,28,34H,2-5,16-20H2,1H3,(H,41,42)
InChIKeyDFXXHANRMXGDTF-UHFFFAOYSA-N
MW738.66 g/mol
LogP8.56
Rot. Bonds13

About methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate

methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate (PubChem CID 118329996) has the molecular formula C35H36Cl2F3N3O5S and a molecular weight of 738.66 g/mol. Its IUPAC name is methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate
PubChem CID118329996
Molecular FormulaC35H36Cl2F3N3O5S
Molecular Weight738.66 g/mol
Exact Mass737.17
IUPAC Namemethyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C35H36Cl2F3N3O5S/c1-47-33(44)5-3-2-4-20-48-32-22-31(41-28-16-18-43(19-17-28)49(45,46)35(38,39)40)29-21-25(10-15-30(29)42-32)34(23-6-11-26(36)12-7-23)24-8-13-27(37)14-9-24/h6-15,21-22,28,34H,2-5,16-20H2,1H3,(H,41,42)
InChIKeyDFXXHANRMXGDTF-UHFFFAOYSA-N
XLogP8.56
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.66
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate (CID 118329996) is methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate is COC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate?
The InChIKey is DFXXHANRMXGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2F3N3O5S/c1-47-33(44)5-3-2-4-20-48-32-22-31(41-28-16-18-43(19-17-28)49(45,46)35(38,39)40)29-21-25(10-15-30(29)42-32)34(23-6-11-26(36)12-7-23)24-8-13-27(37)14-9-24/h6-15,21-22,28,34H,2-5,16-20H2,1H3,(H,41,42).
What are the key properties of methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate?
methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate has a molecular weight of 738.66 g/mol, XLogP of 8.56, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoate is sourced from PubChem (CID 118329996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).