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

C19H14F3N3OS — CID 23093933

IUPAC2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-11H,12H2,(H,25,26)
InChIKeyCCUCLFIWEZXHLY-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.04
Rot. Bonds5

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

2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 23093933) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID23093933
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-11H,12H2,(H,25,26)
InChIKeyCCUCLFIWEZXHLY-UHFFFAOYSA-N
XLogP5.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 23093933) is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is CCUCLFIWEZXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-11H,12H2,(H,25,26).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 389.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).