N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide

C18H12F4N2O2S — CID 46896587

IUPACN-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(C(F)(F)F)o2)nc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-2-4-13(5-3-12)24-17(25)11-1-8-16(23-9-11)27-10-14-6-7-15(26-14)18(20,21)22/h1-9H,10H2,(H,24,25)
InChIKeyYRGBFGSZPMRYJW-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.38
Rot. Bonds5

About N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 46896587) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID46896587
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC NameN-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(C(F)(F)F)o2)nc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-2-4-13(5-3-12)24-17(25)11-1-8-16(23-9-11)27-10-14-6-7-15(26-14)18(20,21)22/h1-9H,10H2,(H,24,25)
InChIKeyYRGBFGSZPMRYJW-UHFFFAOYSA-N
XLogP5.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide (CID 46896587) is N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(C(F)(F)F)o2)nc1.
What is the InChIKey of N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is YRGBFGSZPMRYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c19-12-2-4-13(5-3-12)24-17(25)11-1-8-16(23-9-11)27-10-14-6-7-15(26-14)18(20,21)22/h1-9H,10H2,(H,24,25).
What are the key properties of N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46896587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).