1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

C22H22FNO2 — CID 42593289

IUPAC1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@](CO)(Cc2ccccc2F)C1
InChIInChI=1S/C22H22FNO2/c23-20-10-5-4-9-19(20)15-22(17-25)13-6-14-24(16-22)21(26)12-11-18-7-2-1-3-8-18/h1-5,7-10,25H,6,13-17H2/t22-/m0/s1
InChIKeyXLQDYQMEQQFETG-QFIPXVFZSA-N
MW351.42 g/mol
LogP3.02
Rot. Bonds3

About 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 42593289) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID42593289
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC[C@](CO)(Cc2ccccc2F)C1
InChIInChI=1S/C22H22FNO2/c23-20-10-5-4-9-19(20)15-22(17-25)13-6-14-24(16-22)21(26)12-11-18-7-2-1-3-8-18/h1-5,7-10,25H,6,13-17H2/t22-/m0/s1
InChIKeyXLQDYQMEQQFETG-QFIPXVFZSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593288
1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
CID 45176565
1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42565161
1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 26399890
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
[(3S)-3-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 26392732
[1-(2,3-dihydro-1H-inden-2-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 45240458
[3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methanol
CID 45215680
[1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 45189123
[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
CID 42095499
[(3R)-3-[(2-fluorophenyl)methyl]-1-quinolin-2-ylpiperidin-3-yl]methanol
CID 95196902
[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56738717

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 42593289) is 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC[C@](CO)(Cc2ccccc2F)C1.
What is the InChIKey of 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is XLQDYQMEQQFETG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22FNO2/c23-20-10-5-4-9-19(20)15-22(17-25)13-6-14-24(16-22)21(26)12-11-18-7-2-1-3-8-18/h1-5,7-10,25H,6,13-17H2/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 351.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 42593289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).