(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

C19H25ClFN3O2 — CID 25483707

IUPAC(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
SMILESCC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H25ClFN3O2/c1-13-4-7-23(8-5-13)18(25)11-17-19(26)22-6-9-24(17)12-14-2-3-15(21)10-16(14)20/h2-3,10,13,17H,4-9,11-12H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyAJSYHQJWQIIXIZ-KRWDZBQOSA-N
MW381.88 g/mol
LogP2.43
Rot. Bonds4

About (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 25483707) has the molecular formula C19H25ClFN3O2 and a molecular weight of 381.88 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
PubChem CID25483707
Molecular FormulaC19H25ClFN3O2
Molecular Weight381.88 g/mol
Exact Mass381.16
IUPAC Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
SMILESCC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H25ClFN3O2/c1-13-4-7-23(8-5-13)18(25)11-17-19(26)22-6-9-24(17)12-14-2-3-15(21)10-16(14)20/h2-3,10,13,17H,4-9,11-12H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyAJSYHQJWQIIXIZ-KRWDZBQOSA-N
XLogP2.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one with MolForge

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Related Compounds

(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 42118664
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 28953869
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 25379442
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51909890
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45252575
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793110
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one (CID 25483707) is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one is CC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is AJSYHQJWQIIXIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25ClFN3O2/c1-13-4-7-23(8-5-13)18(25)11-17-19(26)22-6-9-24(17)12-14-2-3-15(21)10-16(14)20/h2-3,10,13,17H,4-9,11-12H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 381.88 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 25483707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).