acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide

C20H28N4O4 — CID 171710618

IUPACacetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
SMILESCC(=O)O.Cn1nccc1CCC(=O)N[C@@]1(c2ccccc2)CCNC[C@H]1O
InChIInChI=1S/C18H24N4O2.C2H4O2/c1-22-15(9-11-20-22)7-8-17(24)21-18(10-12-19-13-16(18)23)14-5-3-2-4-6-14;1-2(3)4/h2-6,9,11,16,19,23H,7-8,10,12-13H2,1H3,(H,21,24);1H3,(H,3,4)/t16-,18-;/m1./s1
InChIKeyRQRJANJECJXVOA-PHJLCXHGSA-N
MW388.47 g/mol
LogP0.81
Rot. Bonds5

About acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide

acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide (PubChem CID 171710618) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Nameacetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
PubChem CID171710618
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameacetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
SMILESCC(=O)O.Cn1nccc1CCC(=O)N[C@@]1(c2ccccc2)CCNC[C@H]1O
InChIInChI=1S/C18H24N4O2.C2H4O2/c1-22-15(9-11-20-22)7-8-17(24)21-18(10-12-19-13-16(18)23)14-5-3-2-4-6-14;1-2(3)4/h2-6,9,11,16,19,23H,7-8,10,12-13H2,1H3,(H,21,24);1H3,(H,3,4)/t16-,18-;/m1./s1
InChIKeyRQRJANJECJXVOA-PHJLCXHGSA-N
XLogP0.81
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-pyrazol-1-ylbutanamide;hydrochloride
CID 171708084
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 135117034
acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 171330415
N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 171710361
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride
CID 171710622
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 171708881
1-ethyl-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]pyrazole-3-carboxamide;hydrochloride
CID 171708235
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-3-methylimidazo[4,5-b]pyridine-7-carboxamide;hydrochloride
CID 171712960
N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 171708269
4-ethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-4-carboxamide
CID 103006575
2-cyclopropyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]acetic acid
CID 120521290

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The IUPAC name of acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide (CID 171710618) is acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The canonical SMILES for acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide is CC(=O)O.Cn1nccc1CCC(=O)N[C@@]1(c2ccccc2)CCNC[C@H]1O.
What is the InChIKey of acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The InChIKey is RQRJANJECJXVOA-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H24N4O2.C2H4O2/c1-22-15(9-11-20-22)7-8-17(24)21-18(10-12-19-13-16(18)23)14-5-3-2-4-6-14;1-2(3)4/h2-6,9,11,16,19,23H,7-8,10,12-13H2,1H3,(H,21,24);1H3,(H,3,4)/t16-,18-;/m1./s1.
What are the key properties of acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide has a molecular weight of 388.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 171710618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).