4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid

C25H22ClFN2O4 — CID 134419683

IUPAC4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCC(OC(=O)c3cccc(F)c3Nc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H22ClFN2O4/c26-21-14-17(11-12-19(21)24(30)31)29-13-5-8-18(15-29)33-25(32)20-9-4-10-22(27)23(20)28-16-6-2-1-3-7-16/h1-4,6-7,9-12,14,18,28H,5,8,13,15H2,(H,30,31)
InChIKeyBDJXAJPBAARPCK-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.75
Rot. Bonds6

About 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid

4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid (PubChem CID 134419683) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid
PubChem CID134419683
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCC(OC(=O)c3cccc(F)c3Nc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H22ClFN2O4/c26-21-14-17(11-12-19(21)24(30)31)29-13-5-8-18(15-29)33-25(32)20-9-4-10-22(27)23(20)28-16-6-2-1-3-7-16/h1-4,6-7,9-12,14,18,28H,5,8,13,15H2,(H,30,31)
InChIKeyBDJXAJPBAARPCK-UHFFFAOYSA-N
XLogP5.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid (CID 134419683) is 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid is O=C(O)c1ccc(N2CCCC(OC(=O)c3cccc(F)c3Nc3ccccc3)C2)cc1Cl.
What is the InChIKey of 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid?
The InChIKey is BDJXAJPBAARPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-21-14-17(11-12-19(21)24(30)31)29-13-5-8-18(15-29)33-25(32)20-9-4-10-22(27)23(20)28-16-6-2-1-3-7-16/h1-4,6-7,9-12,14,18,28H,5,8,13,15H2,(H,30,31).
What are the key properties of 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid?
4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid has a molecular weight of 468.91 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 134419683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).