[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate

C27H23F3N2O4S — CID 87756539

IUPAC[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=C(NCCCc1ccccc1)c1c(OS(=O)(=O)CC(F)(F)F)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)18-37(34,35)36-25-23(26(33)31-17-9-12-19-10-3-1-4-11-19)21-15-7-8-16-22(21)32-24(25)20-13-5-2-6-14-20/h1-8,10-11,13-16H,9,12,17-18H2,(H,31,33)
InChIKeyWONPIVXUIJEKJH-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.54
Rot. Bonds9

About [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate

[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate (PubChem CID 87756539) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
PubChem CID87756539
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=C(NCCCc1ccccc1)c1c(OS(=O)(=O)CC(F)(F)F)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)18-37(34,35)36-25-23(26(33)31-17-9-12-19-10-3-1-4-11-19)21-15-7-8-16-22(21)32-24(25)20-13-5-2-6-14-20/h1-8,10-11,13-16H,9,12,17-18H2,(H,31,33)
InChIKeyWONPIVXUIJEKJH-UHFFFAOYSA-N
XLogP5.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate (CID 87756539) is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate is O=C(NCCCc1ccccc1)c1c(OS(=O)(=O)CC(F)(F)F)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is WONPIVXUIJEKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c28-27(29,30)18-37(34,35)36-25-23(26(33)31-17-9-12-19-10-3-1-4-11-19)21-15-7-8-16-22(21)32-24(25)20-13-5-2-6-14-20/h1-8,10-11,13-16H,9,12,17-18H2,(H,31,33).
What are the key properties of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate?
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 528.55 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 87756539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).