formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide

C27H32N2O5 — CID 172896622

IUPACformic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide
SMILESO=C(CCO)N[C@]1(c2ccccc2)CCN(CCc2cccc3ccccc23)C[C@H]1O.O=CO
InChIInChI=1S/C26H30N2O3.CH2O2/c29-18-14-25(31)27-26(22-10-2-1-3-11-22)15-17-28(19-24(26)30)16-13-21-9-6-8-20-7-4-5-12-23(20)21;2-1-3/h1-12,24,29-30H,13-19H2,(H,27,31);1H,(H,2,3)/t24-,26+;/m1./s1
InChIKeyMMVSJCWPIQNTBJ-OTTABGKNSA-N
MW464.56 g/mol
LogP2.54
Rot. Bonds7

About formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide

formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide (PubChem CID 172896622) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide.

Molecular Properties

Compound Nameformic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide
PubChem CID172896622
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameformic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide
SMILESO=C(CCO)N[C@]1(c2ccccc2)CCN(CCc2cccc3ccccc23)C[C@H]1O.O=CO
InChIInChI=1S/C26H30N2O3.CH2O2/c29-18-14-25(31)27-26(22-10-2-1-3-11-22)15-17-28(19-24(26)30)16-13-21-9-6-8-20-7-4-5-12-23(20)21;2-1-3/h1-12,24,29-30H,13-19H2,(H,27,31);1H,(H,2,3)/t24-,26+;/m1./s1
InChIKeyMMVSJCWPIQNTBJ-OTTABGKNSA-N
XLogP2.54
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
CID 171907839
3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115139376
N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 171913153
N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide
CID 171908154
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-pyrazol-1-ylbutanamide;hydrochloride
CID 171708084
2-methyl-3-[5-[[(3R)-1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128896
acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 171710618
methyl 1-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
2-naphthalen-1-yl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]acetamide
CID 51571886
2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide
CID 171911591
N-[(3R,4R)-3-hydroxy-1-(1H-imidazol-5-ylmethyl)-4-phenylpiperidin-4-yl]quinoline-4-carboxamide
CID 172659342
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115

Frequently Asked Questions

What is the IUPAC name of formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide?
The IUPAC name of formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide (CID 172896622) is formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide.
What is the SMILES notation for formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide?
The canonical SMILES for formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide is O=C(CCO)N[C@]1(c2ccccc2)CCN(CCc2cccc3ccccc23)C[C@H]1O.O=CO.
What is the InChIKey of formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide?
The InChIKey is MMVSJCWPIQNTBJ-OTTABGKNSA-N. The full InChI is InChI=1S/C26H30N2O3.CH2O2/c29-18-14-25(31)27-26(22-10-2-1-3-11-22)15-17-28(19-24(26)30)16-13-21-9-6-8-20-7-4-5-12-23(20)21;2-1-3/h1-12,24,29-30H,13-19H2,(H,27,31);1H,(H,2,3)/t24-,26+;/m1./s1.
What are the key properties of formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide?
formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide has a molecular weight of 464.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide is sourced from PubChem (CID 172896622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).