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

C23H24ClFN2O4 — CID 70033121

IUPAC4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2(CCC#N)CCCC2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-13-17(21(28)29)20(19-15(24)7-5-8-16(19)25)18(14(2)27-13)22(30)31-23(11-6-12-26)9-3-4-10-23/h5,7-8,20,27H,3-4,6,9-11H2,1-2H3,(H,28,29)
InChIKeySLWMXVBKHHMJIN-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.96
Rot. Bonds6

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

4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70033121) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70033121
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2(CCC#N)CCCC2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-13-17(21(28)29)20(19-15(24)7-5-8-16(19)25)18(14(2)27-13)22(30)31-23(11-6-12-26)9-3-4-10-23/h5,7-8,20,27H,3-4,6,9-11H2,1-2H3,(H,28,29)
InChIKeySLWMXVBKHHMJIN-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 70033121) is 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2(CCC#N)CCCC2)=C(C)N1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is SLWMXVBKHHMJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-13-17(21(28)29)20(19-15(24)7-5-8-16(19)25)18(14(2)27-13)22(30)31-23(11-6-12-26)9-3-4-10-23/h5,7-8,20,27H,3-4,6,9-11H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 446.91 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70033121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).