5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C18H16ClF5N2O3 — CID 19813976

IUPAC5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-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/OCCC1Cl
InChIInChI=1S/C18H16ClF5N2O3/c1-7(2)5-8-11(9(6-25)14-10(19)3-4-29-14)15(18(22,23)24)26-13(16(20)21)12(8)17(27)28/h7,10,16H,3-5H2,1-2H3,(H,27,28)/b14-9+
InChIKeyVICCWKHRQIFHPS-NTEUORMPSA-N
MW438.78 g/mol
LogP5.20
Rot. Bonds5

About 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813976) has the molecular formula C18H16ClF5N2O3 and a molecular weight of 438.78 g/mol. Its IUPAC name is 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813976
Molecular FormulaC18H16ClF5N2O3
Molecular Weight438.78 g/mol
Exact Mass438.08
IUPAC Name5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-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/OCCC1Cl
InChIInChI=1S/C18H16ClF5N2O3/c1-7(2)5-8-11(9(6-25)14-10(19)3-4-29-14)15(18(22,23)24)26-13(16(20)21)12(8)17(27)28/h7,10,16H,3-5H2,1-2H3,(H,27,28)/b14-9+
InChIKeyVICCWKHRQIFHPS-NTEUORMPSA-N
XLogP5.20
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 55.20
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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Related Compounds

Ethyl 5-cyano-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 13957894
Ethyl 5-cyano-6-(difluoromethyl)-4-propyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 13957895
5-[(E)-cyano-(3,3-dichlorooxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 18648194
5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 18648196
5-(Cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813972
5-Carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813973
5-(Chloromethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813975
5-(Cyclopentylidenemethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813983
5-(Chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813990
5-(Cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813994
5-(Cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813996
5-(Chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19814001

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813976) is 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-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/OCCC1Cl.
What is the InChIKey of 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VICCWKHRQIFHPS-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16ClF5N2O3/c1-7(2)5-8-11(9(6-25)14-10(19)3-4-29-14)15(18(22,23)24)26-13(16(20)21)12(8)17(27)28/h7,10,16H,3-5H2,1-2H3,(H,27,28)/b14-9+.
What are the key properties of 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 438.78 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).