2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide

C22H16F3N3OS — CID 1230643

IUPAC2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)N(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C22H16F3N3OS/c1-15-12-19(22(23,24)25)27-21(18(15)13-26)30-14-20(29)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,14H2,1H3
InChIKeyBTDDHIXPVMJUTL-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.74
Rot. Bonds5

About 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide

2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 1230643) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
PubChem CID1230643
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)N(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C22H16F3N3OS/c1-15-12-19(22(23,24)25)27-21(18(15)13-26)30-14-20(29)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,14H2,1H3
InChIKeyBTDDHIXPVMJUTL-UHFFFAOYSA-N
XLogP5.74
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide (CID 1230643) is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)N(c2ccccc2)c2ccccc2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is BTDDHIXPVMJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-15-12-19(22(23,24)25)27-21(18(15)13-26)30-14-20(29)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,14H2,1H3.
What are the key properties of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide?
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 427.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1230643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).