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

C33H32Cl2F3N3O5S — CID 118323971

IUPAC5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H32Cl2F3N3O5S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(40-26-13-16-41(17-14-26)47(44,45)33(36,37)38)12-15-39-32(27)29(20-23)46-18-2-1-3-30(42)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H,39,40)(H,42,43)
InChIKeyHSIDMTJBUDEAJR-UHFFFAOYSA-N
MW710.60 g/mol
LogP8.08
Rot. Bonds12

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

5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid (PubChem CID 118323971) has the molecular formula C33H32Cl2F3N3O5S and a molecular weight of 710.60 g/mol. Its IUPAC name is 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid
PubChem CID118323971
Molecular FormulaC33H32Cl2F3N3O5S
Molecular Weight710.60 g/mol
Exact Mass709.14
IUPAC Name5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H32Cl2F3N3O5S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(40-26-13-16-41(17-14-26)47(44,45)33(36,37)38)12-15-39-32(27)29(20-23)46-18-2-1-3-30(42)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H,39,40)(H,42,43)
InChIKeyHSIDMTJBUDEAJR-UHFFFAOYSA-N
XLogP8.08
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.60
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid?
The IUPAC name of 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid (CID 118323971) is 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid.
What is the SMILES notation for 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid?
The canonical SMILES for 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid is O=C(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 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid?
The InChIKey is HSIDMTJBUDEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F3N3O5S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(40-26-13-16-41(17-14-26)47(44,45)33(36,37)38)12-15-39-32(27)29(20-23)46-18-2-1-3-30(42)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H,39,40)(H,42,43).
What are the key properties of 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid?
5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid has a molecular weight of 710.60 g/mol, XLogP of 8.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid is sourced from PubChem (CID 118323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).