3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C26H25FN2O5 — CID 22128847

IUPAC3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)CO/N=C(/Cc1ccc2ccccc2c1)C1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O5/c27-21-9-7-19(8-10-21)22-11-12-29(26(32)33)15-23(22)24(28-34-16-25(30)31)14-17-5-6-18-3-1-2-4-20(18)13-17/h1-10,13,22-23H,11-12,14-16H2,(H,30,31)(H,32,33)/b28-24-
InChIKeyPJYJOUZGRBXWNO-COOPMVRXSA-N
MW464.49 g/mol
LogP4.76
Rot. Bonds7

About 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 22128847) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID22128847
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)CO/N=C(/Cc1ccc2ccccc2c1)C1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O5/c27-21-9-7-19(8-10-21)22-11-12-29(26(32)33)15-23(22)24(28-34-16-25(30)31)14-17-5-6-18-3-1-2-4-20(18)13-17/h1-10,13,22-23H,11-12,14-16H2,(H,30,31)(H,32,33)/b28-24-
InChIKeyPJYJOUZGRBXWNO-COOPMVRXSA-N
XLogP4.76
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[4-(4-fluorophenyl)piperidin-3-yl]-2-naphthalen-2-ylethylidene]amino]oxyacetic acid;hydrochloride
CID 173197138
3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 87931344
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
4-(4-fluorophenyl)-3-[(1-hydroxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128461
4-(4-fluorophenyl)-3-[(1-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22127187
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22126951
4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate
CID 22126600
4-(4-fluorophenyl)-3-[[4-(pyridin-4-ylmethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
CID 22126836
3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid
CID 70129449
4-cyclohexyl-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22126246

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 22128847) is 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)CO/N=C(/Cc1ccc2ccccc2c1)C1CN(C(=O)O)CCC1c1ccc(F)cc1.
What is the InChIKey of 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is PJYJOUZGRBXWNO-COOPMVRXSA-N. The full InChI is InChI=1S/C26H25FN2O5/c27-21-9-7-19(8-10-21)22-11-12-29(26(32)33)15-23(22)24(28-34-16-25(30)31)14-17-5-6-18-3-1-2-4-20(18)13-17/h1-10,13,22-23H,11-12,14-16H2,(H,30,31)(H,32,33)/b28-24-.
What are the key properties of 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 464.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).