4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C17H16ClF3N2O2 — CID 68799090

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25)
InChIKeyLTRYEXSLLRJOLZ-UHFFFAOYSA-N
MW372.77 g/mol
LogP4.08
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68799090) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68799090
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25)
InChIKeyLTRYEXSLLRJOLZ-UHFFFAOYSA-N
XLogP4.08
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68799090) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCC1(C(=O)O)C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is LTRYEXSLLRJOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 372.77 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68799090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).