N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide

C34H35Cl2F3N4O4S — CID 118323970

IUPACN-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide
SMILESCC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C34H35Cl2F3N4O4S/c1-22(44)40-15-2-3-19-47-31-21-25(32(23-4-8-26(35)9-5-23)24-6-10-27(36)11-7-24)20-29-30(12-16-41-33(29)31)42-28-13-17-43(18-14-28)48(45,46)34(37,38)39/h4-12,16,20-21,28,32H,2-3,13-15,17-19H2,1H3,(H,40,44)(H,41,42)
InChIKeyOSQXKQLRJVOIFQ-UHFFFAOYSA-N
MW723.64 g/mol
LogP7.74
Rot. Bonds12

About N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide

N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide (PubChem CID 118323970) has the molecular formula C34H35Cl2F3N4O4S and a molecular weight of 723.64 g/mol. Its IUPAC name is N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide
PubChem CID118323970
Molecular FormulaC34H35Cl2F3N4O4S
Molecular Weight723.64 g/mol
Exact Mass722.17
IUPAC NameN-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide
SMILESCC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C34H35Cl2F3N4O4S/c1-22(44)40-15-2-3-19-47-31-21-25(32(23-4-8-26(35)9-5-23)24-6-10-27(36)11-7-24)20-29-30(12-16-41-33(29)31)42-28-13-17-43(18-14-28)48(45,46)34(37,38)39/h4-12,16,20-21,28,32H,2-3,13-15,17-19H2,1H3,(H,40,44)(H,41,42)
InChIKeyOSQXKQLRJVOIFQ-UHFFFAOYSA-N
XLogP7.74
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.64
LogP ≤ 57.74
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 N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide?
The IUPAC name of N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide (CID 118323970) is N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide.
What is the SMILES notation for N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide?
The canonical SMILES for N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide is CC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide?
The InChIKey is OSQXKQLRJVOIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2F3N4O4S/c1-22(44)40-15-2-3-19-47-31-21-25(32(23-4-8-26(35)9-5-23)24-6-10-27(36)11-7-24)20-29-30(12-16-41-33(29)31)42-28-13-17-43(18-14-28)48(45,46)34(37,38)39/h4-12,16,20-21,28,32H,2-3,13-15,17-19H2,1H3,(H,40,44)(H,41,42).
What are the key properties of N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide?
N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide has a molecular weight of 723.64 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide is sourced from PubChem (CID 118323970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).