4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

C22H15F3N2O2S — CID 1301883

IUPAC4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)19-11-17(10-14-4-2-1-3-5-14)27-20(18(19)12-26)30-13-15-6-8-16(9-7-15)21(28)29/h1-9,11H,10,13H2,(H,28,29)
InChIKeyVBAPQLRJWGBFHA-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.55
Rot. Bonds6

About 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 1301883) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID1301883
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)19-11-17(10-14-4-2-1-3-5-14)27-20(18(19)12-26)30-13-15-6-8-16(9-7-15)21(28)29/h1-9,11H,10,13H2,(H,28,29)
InChIKeyVBAPQLRJWGBFHA-UHFFFAOYSA-N
XLogP5.55
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 1301883) is 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is VBAPQLRJWGBFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c23-22(24,25)19-11-17(10-14-4-2-1-3-5-14)27-20(18(19)12-26)30-13-15-6-8-16(9-7-15)21(28)29/h1-9,11H,10,13H2,(H,28,29).
What are the key properties of 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1301883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).