5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C23H24ClFN2O4 — CID 70033122

IUPAC5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)OC2CC(CCC#N)C(c3c(F)cccc3Cl)C2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-12-16(22(28)29)11-17(13(2)27-12)23(30)31-15-9-14(5-4-8-26)18(10-15)21-19(24)6-3-7-20(21)25/h3,6-7,14-15,18,27H,4-5,9-11H2,1-2H3,(H,28,29)
InChIKeyZSHDFJOVZYHOJG-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.81
Rot. Bonds6

About 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70033122) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70033122
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)OC2CC(CCC#N)C(c3c(F)cccc3Cl)C2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-12-16(22(28)29)11-17(13(2)27-12)23(30)31-15-9-14(5-4-8-26)18(10-15)21-19(24)6-3-7-20(21)25/h3,6-7,14-15,18,27H,4-5,9-11H2,1-2H3,(H,28,29)
InChIKeyZSHDFJOVZYHOJG-UHFFFAOYSA-N
XLogP4.81
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 70033122) is 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)CC(C(=O)OC2CC(CCC#N)C(c3c(F)cccc3Cl)C2)=C(C)N1.
What is the InChIKey of 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZSHDFJOVZYHOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-12-16(22(28)29)11-17(13(2)27-12)23(30)31-15-9-14(5-4-8-26)18(10-15)21-19(24)6-3-7-20(21)25/h3,6-7,14-15,18,27H,4-5,9-11H2,1-2H3,(H,28,29).
What are the key properties of 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 446.91 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70033122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).