2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C22H26ClF2NO2 — CID 54217126

IUPAC2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)OCCF)=C(C)N1
InChIInChI=1S/C22H26ClF2NO2/c1-13-16(12-15-6-3-4-7-15)20(21-17(23)8-5-9-18(21)25)19(14(2)26-13)22(27)28-11-10-24/h5,8-9,15,20,26H,3-4,6-7,10-12H2,1-2H3
InChIKeyPZZNPWJOBKXXFX-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.81
Rot. Bonds6

About 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 54217126) has the molecular formula C22H26ClF2NO2 and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID54217126
Molecular FormulaC22H26ClF2NO2
Molecular Weight409.90 g/mol
Exact Mass409.16
IUPAC Name2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)OCCF)=C(C)N1
InChIInChI=1S/C22H26ClF2NO2/c1-13-16(12-15-6-3-4-7-15)20(21-17(23)8-5-9-18(21)25)19(14(2)26-13)22(27)28-11-10-24/h5,8-9,15,20,26H,3-4,6-7,10-12H2,1-2H3
InChIKeyPZZNPWJOBKXXFX-UHFFFAOYSA-N
XLogP5.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 54217126) is 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)OCCF)=C(C)N1.
What is the InChIKey of 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PZZNPWJOBKXXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO2/c1-13-16(12-15-6-3-4-7-15)20(21-17(23)8-5-9-18(21)25)19(14(2)26-13)22(27)28-11-10-24/h5,8-9,15,20,26H,3-4,6-7,10-12H2,1-2H3.
What are the key properties of 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54217126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).