(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione

C17H22ClFN2O2 — CID 165421903

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCCCF
InChIInChI=1S/C17H22ClFN2O2/c1-13-17(23)20(11-14-7-3-4-8-15(14)18)12-16(22)21(13)10-6-2-5-9-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyCPBNAZQRQMHQOI-ZDUSSCGKSA-N
MW340.83 g/mol
LogP3.04
Rot. Bonds7

About (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione

(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione (PubChem CID 165421903) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
PubChem CID165421903
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCCCF
InChIInChI=1S/C17H22ClFN2O2/c1-13-17(23)20(11-14-7-3-4-8-15(14)18)12-16(22)21(13)10-6-2-5-9-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyCPBNAZQRQMHQOI-ZDUSSCGKSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
CID 165417712
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165418539
(3R)-4-(4-fluorobutyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165425719
N-tert-butyl-2-[(2S)-4-[(2-chlorophenyl)methyl]-2-methyl-3,6-dioxopiperazin-1-yl]acetamide
CID 165424710
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
CID 171322747
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
CID 165425308
(3S)-1-[(2-chlorophenyl)methyl]-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine-2,5-dione
CID 165425954
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione (CID 165421903) is (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCCCF.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione?
The InChIKey is CPBNAZQRQMHQOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-13-17(23)20(11-14-7-3-4-8-15(14)18)12-16(22)21(13)10-6-2-5-9-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione?
(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione has a molecular weight of 340.83 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).