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

C22H16F3N3O2S — CID 1137417

IUPAC2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H16F3N3O2S/c1-30-19-10-6-5-9-17(19)27-20(29)13-31-21-15(12-26)16(22(23,24)25)11-18(28-21)14-7-3-2-4-8-14/h2-11H,13H2,1H3,(H,27,29)
InChIKeyOJORBFXDDLUACH-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.38
Rot. Bonds6

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

2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1137417) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1137417
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H16F3N3O2S/c1-30-19-10-6-5-9-17(19)27-20(29)13-31-21-15(12-26)16(22(23,24)25)11-18(28-21)14-7-3-2-4-8-14/h2-11H,13H2,1H3,(H,27,29)
InChIKeyOJORBFXDDLUACH-UHFFFAOYSA-N
XLogP5.38
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1137417) is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is OJORBFXDDLUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-30-19-10-6-5-9-17(19)27-20(29)13-31-21-15(12-26)16(22(23,24)25)11-18(28-21)14-7-3-2-4-8-14/h2-11H,13H2,1H3,(H,27,29).
What are the key properties of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 443.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1137417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).