ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate

C35H36Cl2F3N3O5S — CID 118323958

IUPACethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C35H36Cl2F3N3O5S/c1-2-47-32(44)5-3-4-20-48-31-22-25(33(23-6-10-26(36)11-7-23)24-8-12-27(37)13-9-24)21-29-30(14-17-41-34(29)31)42-28-15-18-43(19-16-28)49(45,46)35(38,39)40/h6-14,17,21-22,28,33H,2-5,15-16,18-20H2,1H3,(H,41,42)
InChIKeyFZTZIEYASIAHTL-UHFFFAOYSA-N
MW738.66 g/mol
LogP8.56
Rot. Bonds13

About ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate

ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate (PubChem CID 118323958) has the molecular formula C35H36Cl2F3N3O5S and a molecular weight of 738.66 g/mol. Its IUPAC name is ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate
PubChem CID118323958
Molecular FormulaC35H36Cl2F3N3O5S
Molecular Weight738.66 g/mol
Exact Mass737.17
IUPAC Nameethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C35H36Cl2F3N3O5S/c1-2-47-32(44)5-3-4-20-48-31-22-25(33(23-6-10-26(36)11-7-23)24-8-12-27(37)13-9-24)21-29-30(14-17-41-34(29)31)42-28-15-18-43(19-16-28)49(45,46)35(38,39)40/h6-14,17,21-22,28,33H,2-5,15-16,18-20H2,1H3,(H,41,42)
InChIKeyFZTZIEYASIAHTL-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 ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate?
The IUPAC name of ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate (CID 118323958) is ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate is CCOC(=O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate?
The InChIKey is FZTZIEYASIAHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2F3N3O5S/c1-2-47-32(44)5-3-4-20-48-31-22-25(33(23-6-10-26(36)11-7-23)24-8-12-27(37)13-9-24)21-29-30(14-17-41-34(29)31)42-28-15-18-43(19-16-28)49(45,46)35(38,39)40/h6-14,17,21-22,28,33H,2-5,15-16,18-20H2,1H3,(H,41,42).
What are the key properties of ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate?
ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate 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 ethyl 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoate is sourced from PubChem (CID 118323958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).