4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C20H23ClFNO2 — CID 20658435

IUPAC4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C20H23ClFNO2/c1-11-14(10-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13,18,23H,3-4,6-7,10H2,1-2H3,(H,24,25)
InChIKeyXFLUQXGIWPQJON-UHFFFAOYSA-N
MW363.86 g/mol
LogP5.38
Rot. Bonds4

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

4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 20658435) has the molecular formula C20H23ClFNO2 and a molecular weight of 363.86 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID20658435
Molecular FormulaC20H23ClFNO2
Molecular Weight363.86 g/mol
Exact Mass363.14
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1
InChIInChI=1S/C20H23ClFNO2/c1-11-14(10-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13,18,23H,3-4,6-7,10H2,1-2H3,(H,24,25)
InChIKeyXFLUQXGIWPQJON-UHFFFAOYSA-N
XLogP5.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.86
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 20658435) is 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(CC2CCCC2)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XFLUQXGIWPQJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2/c1-11-14(10-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13,18,23H,3-4,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 363.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 20658435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).