N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C36H24F6N4O2S2 — CID 126599615

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1
InChIInChI=1S/C36H24F6N4O2S2/c37-35(38,39)27-11-7-21(8-12-27)17-45-33(47)25-15-23-3-1-5-29(31(23)43-19-25)49-50-30-6-2-4-24-16-26(20-44-32(24)30)34(48)46-18-22-9-13-28(14-10-22)36(40,41)42/h1-16,19-20H,17-18H2,(H,45,47)(H,46,48)
InChIKeyFPVOUNLVCWCJTP-UHFFFAOYSA-N
MW722.74 g/mol
LogP9.48
Rot. Bonds9

About N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599615) has the molecular formula C36H24F6N4O2S2 and a molecular weight of 722.74 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599615
Molecular FormulaC36H24F6N4O2S2
Molecular Weight722.74 g/mol
Exact Mass722.12
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1
InChIInChI=1S/C36H24F6N4O2S2/c37-35(38,39)27-11-7-21(8-12-27)17-45-33(47)25-15-23-3-1-5-29(31(23)43-19-25)49-50-30-6-2-4-24-16-26(20-44-32(24)30)34(48)46-18-22-9-13-28(14-10-22)36(40,41)42/h1-16,19-20H,17-18H2,(H,45,47)(H,46,48)
InChIKeyFPVOUNLVCWCJTP-UHFFFAOYSA-N
XLogP9.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599615) is N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is FPVOUNLVCWCJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F6N4O2S2/c37-35(38,39)27-11-7-21(8-12-27)17-45-33(47)25-15-23-3-1-5-29(31(23)43-19-25)49-50-30-6-2-4-24-16-26(20-44-32(24)30)34(48)46-18-22-9-13-28(14-10-22)36(40,41)42/h1-16,19-20H,17-18H2,(H,45,47)(H,46,48).
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 722.74 g/mol, XLogP of 9.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).