(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C18H21F3N4O3 — CID 95725542

IUPAC(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)10-24-6-5-23-17(28)14(24)9-16(27)25-7-4-22-15(26)11-25/h1-3,8,14H,4-7,9-11H2,(H,22,26)(H,23,28)/t14-/m0/s1
InChIKeyLDKFXNRMAQLXOU-AWEZNQCLSA-N
MW398.39 g/mol
LogP0.35
Rot. Bonds4

About (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 95725542) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID95725542
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)10-24-6-5-23-17(28)14(24)9-16(27)25-7-4-22-15(26)11-25/h1-3,8,14H,4-7,9-11H2,(H,22,26)(H,23,28)/t14-/m0/s1
InChIKeyLDKFXNRMAQLXOU-AWEZNQCLSA-N
XLogP0.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

2-[(2R)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95726046
N-(2-methoxyethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 56888571
N-(3-hydroxypropyl)-2-[(2S)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 95715738
(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 42527548
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
N-ethyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 45221000
N-(1H-imidazol-2-ylmethyl)-2-[(2S)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 95724971
2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 45211424
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 95725542) is (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C1CN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is LDKFXNRMAQLXOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)10-24-6-5-23-17(28)14(24)9-16(27)25-7-4-22-15(26)11-25/h1-3,8,14H,4-7,9-11H2,(H,22,26)(H,23,28)/t14-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 398.39 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 95725542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).