2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C19H14F3N3O2S — CID 10024231

IUPAC2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)27-15-5-3-14(4-6-15)25-17(26)16-2-1-9-24-18(16)28-12-13-7-10-23-11-8-13/h1-11H,12H2,(H,25,26)
InChIKeyYZTXSVUDQXOMFR-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.92
Rot. Bonds6

About 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 10024231) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID10024231
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)27-15-5-3-14(4-6-15)25-17(26)16-2-1-9-24-18(16)28-12-13-7-10-23-11-8-13/h1-11H,12H2,(H,25,26)
InChIKeyYZTXSVUDQXOMFR-UHFFFAOYSA-N
XLogP4.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 10024231) is 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is YZTXSVUDQXOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-19(21,22)27-15-5-3-14(4-6-15)25-17(26)16-2-1-9-24-18(16)28-12-13-7-10-23-11-8-13/h1-11H,12H2,(H,25,26).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 405.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10024231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).