5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid

C23H25F2NO3 — CID 118353523

IUPAC5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1
InChIKeyPDIYOFXPQQMZFF-PIVQAISJSA-N
MW401.45 g/mol
LogP5.14
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid

5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid (PubChem CID 118353523) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
PubChem CID118353523
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1
InChIKeyPDIYOFXPQQMZFF-PIVQAISJSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid (CID 118353523) is 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid is C[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The InChIKey is PDIYOFXPQQMZFF-PIVQAISJSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid has a molecular weight of 401.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 118353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).