(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one

C19H19ClF2N2O — CID 93321550

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(Cc3c(F)cccc3F)[C@@H](C)C2=O)cc1Cl
InChIInChI=1S/C19H19ClF2N2O/c1-12-6-7-14(10-16(12)20)24-9-8-23(13(2)19(24)25)11-15-17(21)4-3-5-18(15)22/h3-7,10,13H,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyQJHJQIYSRMHYMK-ZDUSSCGKSA-N
MW364.82 g/mol
LogP4.16
Rot. Bonds3

About (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one

(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 93321550) has the molecular formula C19H19ClF2N2O and a molecular weight of 364.82 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID93321550
Molecular FormulaC19H19ClF2N2O
Molecular Weight364.82 g/mol
Exact Mass364.12
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(Cc3c(F)cccc3F)[C@@H](C)C2=O)cc1Cl
InChIInChI=1S/C19H19ClF2N2O/c1-12-6-7-14(10-16(12)20)24-9-8-23(13(2)19(24)25)11-15-17(21)4-3-5-18(15)22/h3-7,10,13H,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyQJHJQIYSRMHYMK-ZDUSSCGKSA-N
XLogP4.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93321240
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(4-phenylphenyl)piperazin-2-one
CID 93322529
4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 46035835
1-(3-fluoro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24716309
(3R)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-[(3-methylphenyl)methyl]piperazin-2-one
CID 93321035
(3R)-1-(3,4-dichlorophenyl)-3-methyl-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321351
methyl 4-[[(2S)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322458
methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42682810
methyl 4-[[(2R)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322457
(3S)-4-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93319688
1-(3-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24715881
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylphenyl)piperazin-2-one
CID 93322523

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one (CID 93321550) is (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one is Cc1ccc(N2CCN(Cc3c(F)cccc3F)[C@@H](C)C2=O)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is QJHJQIYSRMHYMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClF2N2O/c1-12-6-7-14(10-16(12)20)24-9-8-23(13(2)19(24)25)11-15-17(21)4-3-5-18(15)22/h3-7,10,13H,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 364.82 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 93321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).