2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid

C23H27FN2O4 — CID 127046537

IUPAC2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid
SMILESCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4/c1-17-2-8-20(9-3-17)26(23(29)18-4-6-19(24)7-5-18)15-14-25-12-10-21(11-13-25)30-16-22(27)28/h2-9,21H,10-16H2,1H3,(H,27,28)
InChIKeyCMDVIKQZJVSYAH-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.35
Rot. Bonds8

About 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid (PubChem CID 127046537) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid
PubChem CID127046537
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid
SMILESCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4/c1-17-2-8-20(9-3-17)26(23(29)18-4-6-19(24)7-5-18)15-14-25-12-10-21(11-13-25)30-16-22(27)28/h2-9,21H,10-16H2,1H3,(H,27,28)
InChIKeyCMDVIKQZJVSYAH-UHFFFAOYSA-N
XLogP3.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid (CID 127046537) is 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid is Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is CMDVIKQZJVSYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-17-2-8-20(9-3-17)26(23(29)18-4-6-19(24)7-5-18)15-14-25-12-10-21(11-13-25)30-16-22(27)28/h2-9,21H,10-16H2,1H3,(H,27,28).
What are the key properties of 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 414.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 127046537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).