N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C22H13F3N4OS — CID 15991104

IUPACN-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H13F3N4OS/c23-22(24,25)17-10-19(14-6-2-1-3-7-14)29-21(16(17)12-27)31-13-20(30)28-18-9-5-4-8-15(18)11-26/h1-10H,13H2,(H,28,30)
InChIKeyCYUBTUZKTQQLEF-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.24
Rot. Bonds5

About N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 15991104) has the molecular formula C22H13F3N4OS and a molecular weight of 438.43 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID15991104
Molecular FormulaC22H13F3N4OS
Molecular Weight438.43 g/mol
Exact Mass438.08
IUPAC NameN-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H13F3N4OS/c23-22(24,25)17-10-19(14-6-2-1-3-7-14)29-21(16(17)12-27)31-13-20(30)28-18-9-5-4-8-15(18)11-26/h1-10H,13H2,(H,28,30)
InChIKeyCYUBTUZKTQQLEF-UHFFFAOYSA-N
XLogP5.24
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 15991104) is N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is CYUBTUZKTQQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4OS/c23-22(24,25)17-10-19(14-6-2-1-3-7-14)29-21(16(17)12-27)31-13-20(30)28-18-9-5-4-8-15(18)11-26/h1-10H,13H2,(H,28,30).
What are the key properties of N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 438.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 15991104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).