[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C22H22FNO3 — CID 53338939

IUPAC[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(O)(C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C22H22FNO3/c1-22(27,18-3-2-4-19(23)15-18)12-9-16-5-7-17(8-6-16)21(26)24-13-10-20(25)11-14-24/h2-8,15,20,25,27H,10-11,13-14H2,1H3
InChIKeyPJEHJDYMWGBGCD-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.68
Rot. Bonds2

About [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 53338939) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID53338939
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(O)(C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C22H22FNO3/c1-22(27,18-3-2-4-19(23)15-18)12-9-16-5-7-17(8-6-16)21(26)24-13-10-20(25)11-14-24/h2-8,15,20,25,27H,10-11,13-14H2,1H3
InChIKeyPJEHJDYMWGBGCD-UHFFFAOYSA-N
XLogP2.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949
(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
N-[2-(3-fluorophenyl)propan-2-yl]-4-(4-hydroxypiperidin-1-yl)-4-oxobutanamide
CID 84592814
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338962
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
4-(4-hydroxypiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134014786
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 53338939) is [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is CC(O)(C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1)c1cccc(F)c1.
What is the InChIKey of [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is PJEHJDYMWGBGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-22(27,18-3-2-4-19(23)15-18)12-9-16-5-7-17(8-6-16)21(26)24-13-10-20(25)11-14-24/h2-8,15,20,25,27H,10-11,13-14H2,1H3.
What are the key properties of [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 367.42 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 53338939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).