3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C18H15F3N2O3S — CID 1081227

IUPAC3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-2-26-12-5-3-11(4-6-12)15-9-14(18(19,20)21)13(10-22)17(23-15)27-8-7-16(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)
InChIKeyAKECOMMWDFICFB-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.60
Rot. Bonds7

About 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 1081227) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID1081227
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-2-26-12-5-3-11(4-6-12)15-9-14(18(19,20)21)13(10-22)17(23-15)27-8-7-16(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)
InChIKeyAKECOMMWDFICFB-UHFFFAOYSA-N
XLogP4.60
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 1081227) is 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is AKECOMMWDFICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-2-26-12-5-3-11(4-6-12)15-9-14(18(19,20)21)13(10-22)17(23-15)27-8-7-16(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25).
What are the key properties of 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 396.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 1081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).