(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one

C22H21FN2O3 — CID 95121941

IUPAC(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C22H21FN2O3/c1-22(2,28)11-10-15-4-3-5-17(14-15)21(27)25-13-12-24-20(26)19(25)16-6-8-18(23)9-7-16/h3-9,14,19,28H,12-13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyGNNKYUKUPYCMJY-LJQANCHMSA-N
MW380.42 g/mol
LogP2.26
Rot. Bonds2

About (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one

(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one (PubChem CID 95121941) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
PubChem CID95121941
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C22H21FN2O3/c1-22(2,28)11-10-15-4-3-5-17(14-15)21(27)25-13-12-24-20(26)19(25)16-6-8-18(23)9-7-16/h3-9,14,19,28H,12-13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyGNNKYUKUPYCMJY-LJQANCHMSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.26
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

N-[3-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669936
3-[3-oxo-2-(4-propan-2-ylphenyl)piperazine-1-carbonyl]benzonitrile
CID 110420275
3-(4-fluorophenyl)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-2-one
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4-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428483
4-(2-fluorobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
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4-(4-bromobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428493
3-(4-fluorophenyl)-4-(4-pyrrol-1-ylbenzoyl)piperazin-2-one
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N-[4-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669940
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
6-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 72885693

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one (CID 95121941) is (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one is CC(C)(O)C#Cc1cccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one?
The InChIKey is GNNKYUKUPYCMJY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-22(2,28)11-10-15-4-3-5-17(14-15)21(27)25-13-12-24-20(26)19(25)16-6-8-18(23)9-7-16/h3-9,14,19,28H,12-13H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one?
(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one has a molecular weight of 380.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 95121941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).