[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate

C17H14F3NO3S2 — CID 22110365

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H14F3NO3S2/c1-23-13-8-10(16-25-6-7-26-16)2-4-12(13)24-15(22)11-3-5-14(21-9-11)17(18,19)20/h2-5,8-9,16H,6-7H2,1H3
InChIKeyKXDBVEFKFNDVGB-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.81
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22110365) has the molecular formula C17H14F3NO3S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22110365
Molecular FormulaC17H14F3NO3S2
Molecular Weight401.43 g/mol
Exact Mass401.04
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H14F3NO3S2/c1-23-13-8-10(16-25-6-7-26-16)2-4-12(13)24-15(22)11-3-5-14(21-9-11)17(18,19)20/h2-5,8-9,16H,6-7H2,1H3
InChIKeyKXDBVEFKFNDVGB-UHFFFAOYSA-N
XLogP4.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate (CID 22110365) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KXDBVEFKFNDVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S2/c1-23-13-8-10(16-25-6-7-26-16)2-4-12(13)24-15(22)11-3-5-14(21-9-11)17(18,19)20/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).