2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

C21H24ClFN2O2 — CID 135216643

IUPAC2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cccc(F)c2Cl)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C21H24ClFN2O2/c1-13-15(11-18(26)27)20(25-9-7-21(2,3)8-10-25)16(12-24-13)14-5-4-6-17(23)19(14)22/h4-6,12H,7-11H2,1-3H3,(H,26,27)
InChIKeyMXRVHWZCOYYICB-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.10
Rot. Bonds4

About 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216643) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216643
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cccc(F)c2Cl)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C21H24ClFN2O2/c1-13-15(11-18(26)27)20(25-9-7-21(2,3)8-10-25)16(12-24-13)14-5-4-6-17(23)19(14)22/h4-6,12H,7-11H2,1-3H3,(H,26,27)
InChIKeyMXRVHWZCOYYICB-UHFFFAOYSA-N
XLogP5.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 135216643) is 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cccc(F)c2Cl)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is MXRVHWZCOYYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-13-15(11-18(26)27)20(25-9-7-21(2,3)8-10-25)16(12-24-13)14-5-4-6-17(23)19(14)22/h4-6,12H,7-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 390.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluorophenyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).