5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C18H15Cl2F5N2O3 — CID 18648194

IUPAC5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1\OCCC1(Cl)Cl
InChIInChI=1S/C18H15Cl2F5N2O3/c1-7(2)5-8-10(9(6-26)14-17(19,20)3-4-30-14)13(18(23,24)25)27-12(15(21)22)11(8)16(28)29/h7,15H,3-5H2,1-2H3,(H,28,29)/b14-9-
InChIKeySFZMBQVJQMIPDR-ZROIWOOFSA-N
MW473.23 g/mol
LogP5.76
Rot. Bonds5

About 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 18648194) has the molecular formula C18H15Cl2F5N2O3 and a molecular weight of 473.23 g/mol. Its IUPAC name is 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID18648194
Molecular FormulaC18H15Cl2F5N2O3
Molecular Weight473.23 g/mol
Exact Mass472.04
IUPAC Name5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1\OCCC1(Cl)Cl
InChIInChI=1S/C18H15Cl2F5N2O3/c1-7(2)5-8-10(9(6-26)14-17(19,20)3-4-30-14)13(18(23,24)25)27-12(15(21)22)11(8)16(28)29/h7,15H,3-5H2,1-2H3,(H,28,29)/b14-9-
InChIKeySFZMBQVJQMIPDR-ZROIWOOFSA-N
XLogP5.76
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.23
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 18648194) is 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1\OCCC1(Cl)Cl.
What is the InChIKey of 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is SFZMBQVJQMIPDR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15Cl2F5N2O3/c1-7(2)5-8-10(9(6-26)14-17(19,20)3-4-30-14)13(18(23,24)25)27-12(15(21)22)11(8)16(28)29/h7,15H,3-5H2,1-2H3,(H,28,29)/b14-9-.
What are the key properties of 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 473.23 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 18648194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).