N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide

C20H14F4N2O3S — CID 46897258

IUPACN-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2O)nc1
InChIInChI=1S/C20H14F4N2O3S/c21-14-2-4-15(5-3-14)26-19(28)12-1-8-18(25-10-12)30-11-13-9-16(6-7-17(13)27)29-20(22,23)24/h1-10,27H,11H2,(H,26,28)
InChIKeyZXYNKZSKWUHEAX-UHFFFAOYSA-N
MW438.40 g/mol
LogP5.37
Rot. Bonds6

About N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 46897258) has the molecular formula C20H14F4N2O3S and a molecular weight of 438.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID46897258
Molecular FormulaC20H14F4N2O3S
Molecular Weight438.40 g/mol
Exact Mass438.07
IUPAC NameN-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2O)nc1
InChIInChI=1S/C20H14F4N2O3S/c21-14-2-4-15(5-3-14)26-19(28)12-1-8-18(25-10-12)30-11-13-9-16(6-7-17(13)27)29-20(22,23)24/h1-10,27H,11H2,(H,26,28)
InChIKeyZXYNKZSKWUHEAX-UHFFFAOYSA-N
XLogP5.37
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide (CID 46897258) is N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2O)nc1.
What is the InChIKey of N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is ZXYNKZSKWUHEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O3S/c21-14-2-4-15(5-3-14)26-19(28)12-1-8-18(25-10-12)30-11-13-9-16(6-7-17(13)27)29-20(22,23)24/h1-10,27H,11H2,(H,26,28).
What are the key properties of N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 438.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46897258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).