4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid

C23H28Cl2N2O3 — CID 58216320

IUPAC4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESCCCC1CCCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28Cl2N2O3/c1-2-5-18-6-3-4-12-26(18)15-21-19(24)14-20(25)22(28)27(21)13-11-16-7-9-17(10-8-16)23(29)30/h7-10,14,18H,2-6,11-13,15H2,1H3,(H,29,30)
InChIKeyRWNSKHGONJKFQH-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.25
Rot. Bonds8

About 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216320) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216320
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESCCCC1CCCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28Cl2N2O3/c1-2-5-18-6-3-4-12-26(18)15-21-19(24)14-20(25)22(28)27(21)13-11-16-7-9-17(10-8-16)23(29)30/h7-10,14,18H,2-6,11-13,15H2,1H3,(H,29,30)
InChIKeyRWNSKHGONJKFQH-UHFFFAOYSA-N
XLogP5.25
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid (CID 58216320) is 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid is CCCC1CCCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is RWNSKHGONJKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-2-5-18-6-3-4-12-26(18)15-21-19(24)14-20(25)22(28)27(21)13-11-16-7-9-17(10-8-16)23(29)30/h7-10,14,18H,2-6,11-13,15H2,1H3,(H,29,30).
What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 451.39 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).