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

C33H33Cl2F3N4O4S — CID 118324004

IUPAC5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide
SMILESNC(=O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H33Cl2F3N4O4S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(41-26-13-16-42(17-14-26)47(44,45)33(36,37)38)12-15-40-32(27)29(20-23)46-18-2-1-3-30(39)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H2,39,43)(H,40,41)
InChIKeyFADKEXQCBBADEK-UHFFFAOYSA-N
MW709.62 g/mol
LogP7.48
Rot. Bonds12

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

5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide (PubChem CID 118324004) has the molecular formula C33H33Cl2F3N4O4S and a molecular weight of 709.62 g/mol. Its IUPAC name is 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide.

Molecular Properties

Compound Name5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide
PubChem CID118324004
Molecular FormulaC33H33Cl2F3N4O4S
Molecular Weight709.62 g/mol
Exact Mass708.16
IUPAC Name5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide
SMILESNC(=O)CCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H33Cl2F3N4O4S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(41-26-13-16-42(17-14-26)47(44,45)33(36,37)38)12-15-40-32(27)29(20-23)46-18-2-1-3-30(39)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H2,39,43)(H,40,41)
InChIKeyFADKEXQCBBADEK-UHFFFAOYSA-N
XLogP7.48
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.62
LogP ≤ 57.48
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'}

Analyze 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]oxypentanamide?
The IUPAC name of 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide (CID 118324004) is 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide.
What is the SMILES notation for 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide?
The canonical SMILES for 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide is NC(=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]oxypentanamide?
The InChIKey is FADKEXQCBBADEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F3N4O4S/c34-24-8-4-21(5-9-24)31(22-6-10-25(35)11-7-22)23-19-27-28(41-26-13-16-42(17-14-26)47(44,45)33(36,37)38)12-15-40-32(27)29(20-23)46-18-2-1-3-30(39)43/h4-12,15,19-20,26,31H,1-3,13-14,16-18H2,(H2,39,43)(H,40,41).
What are the key properties of 5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide?
5-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide has a molecular weight of 709.62 g/mol, XLogP of 7.48, 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]oxypentanamide is sourced from PubChem (CID 118324004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).