4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid

C24H27FN2O4 — CID 130453400

IUPAC4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)N2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H27FN2O4/c25-24(16-26-21-14-20(21)18-4-2-1-3-5-18)10-12-27(13-11-24)23(30)31-15-17-6-8-19(9-7-17)22(28)29/h1-9,20-21,26H,10-16H2,(H,28,29)
InChIKeyQATPZDOEVMXHQZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.97
Rot. Bonds7

About 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid

4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid (PubChem CID 130453400) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
PubChem CID130453400
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)N2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H27FN2O4/c25-24(16-26-21-14-20(21)18-4-2-1-3-5-18)10-12-27(13-11-24)23(30)31-15-17-6-8-19(9-7-17)22(28)29/h1-9,20-21,26H,10-16H2,(H,28,29)
InChIKeyQATPZDOEVMXHQZ-UHFFFAOYSA-N
XLogP3.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
benzyl 4-[[[(1R,2S)-2-(2-acetylphenyl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 142749612
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 130453631
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid (CID 130453400) is 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)N2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid?
The InChIKey is QATPZDOEVMXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c25-24(16-26-21-14-20(21)18-4-2-1-3-5-18)10-12-27(13-11-24)23(30)31-15-17-6-8-19(9-7-17)22(28)29/h1-9,20-21,26H,10-16H2,(H,28,29).
What are the key properties of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid?
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 130453400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).