2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid

C19H25ClN4O5 — CID 163334048

IUPAC2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid
SMILESO=C(COc1ccccc1Cl)N[C@@H]1CN(CCn2cccn2)CC[C@H]1O.O=CO
InChIInChI=1S/C18H23ClN4O3.CH2O2/c19-14-4-1-2-5-17(14)26-13-18(25)21-15-12-22(9-6-16(15)24)10-11-23-8-3-7-20-23;2-1-3/h1-5,7-8,15-16,24H,6,9-13H2,(H,21,25);1H,(H,2,3)/t15-,16-;/m1./s1
InChIKeyTUSGBJRYVRFARY-QNBGGDODSA-N
MW424.89 g/mol
LogP0.87
Rot. Bonds7

About 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid

2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid (PubChem CID 163334048) has the molecular formula C19H25ClN4O5 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid
PubChem CID163334048
Molecular FormulaC19H25ClN4O5
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC Name2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid
SMILESO=C(COc1ccccc1Cl)N[C@@H]1CN(CCn2cccn2)CC[C@H]1O.O=CO
InChIInChI=1S/C18H23ClN4O3.CH2O2/c19-14-4-1-2-5-17(14)26-13-18(25)21-15-12-22(9-6-16(15)24)10-11-23-8-3-7-20-23;2-1-3/h1-5,7-8,15-16,24H,6,9-13H2,(H,21,25);1H,(H,2,3)/t15-,16-;/m1./s1
InChIKeyTUSGBJRYVRFARY-QNBGGDODSA-N
XLogP0.87
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-2-(2-chlorophenoxy)acetamide
CID 18156311
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]acetamide
CID 110125138
2-(2-chlorophenoxy)-N-[(1R,2R,4S)-2-hydroxy-4-(morpholine-4-carbonyl)cyclopentyl]acetamide;formic acid
CID 163341040
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125549
N-[2-(aminomethyl)cyclopentyl]-2-(2-chlorophenoxy)acetamide;hydrochloride
CID 119603021
formic acid;N-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]-2-phenoxyacetamide
CID 163333924
2-(2-chlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388216
2-(2-chlorophenoxy)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120575020
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435738
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 17250306
N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid
CID 154890573

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid (CID 163334048) is 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid is O=C(COc1ccccc1Cl)N[C@@H]1CN(CCn2cccn2)CC[C@H]1O.O=CO.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid?
The InChIKey is TUSGBJRYVRFARY-QNBGGDODSA-N. The full InChI is InChI=1S/C18H23ClN4O3.CH2O2/c19-14-4-1-2-5-17(14)26-13-18(25)21-15-12-22(9-6-16(15)24)10-11-23-8-3-7-20-23;2-1-3/h1-5,7-8,15-16,24H,6,9-13H2,(H,21,25);1H,(H,2,3)/t15-,16-;/m1./s1.
What are the key properties of 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid?
2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid has a molecular weight of 424.89 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(3R,4R)-4-hydroxy-1-(2-pyrazol-1-ylethyl)piperidin-3-yl]acetamide;formic acid is sourced from PubChem (CID 163334048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).