(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C13H15F3N3O2+ — CID 2467491

IUPAC(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H14F3N3O2/c1-7(19-5-4-17-10(20)6-19)13(21)18-9-3-2-8(14)11(15)12(9)16/h2-3,7H,4-6H2,1H3,(H,17,20)(H,18,21)/p+1/t7-/m1/s1
InChIKeySNYUKMMZCQSXHR-SSDOTTSWSA-O
MW302.28 g/mol
LogP-0.55
Rot. Bonds3

About (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2467491) has the molecular formula C13H15F3N3O2+ and a molecular weight of 302.28 g/mol. Its IUPAC name is (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2467491
Molecular FormulaC13H15F3N3O2+
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCNC(=O)C1
InChIInChI=1S/C13H14F3N3O2/c1-7(19-5-4-17-10(20)6-19)13(21)18-9-3-2-8(14)11(15)12(9)16/h2-3,7H,4-6H2,1H3,(H,17,20)(H,18,21)/p+1/t7-/m1/s1
InChIKeySNYUKMMZCQSXHR-SSDOTTSWSA-O
XLogP-0.55
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-N-naphthalen-2-yl-2-(3-oxopiperazin-1-ium-1-yl)propanamide
CID 8516516
(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304819
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8549299
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
CID 9348552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 2467491) is (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCNC(=O)C1.
What is the InChIKey of (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is SNYUKMMZCQSXHR-SSDOTTSWSA-O. The full InChI is InChI=1S/C13H14F3N3O2/c1-7(19-5-4-17-10(20)6-19)13(21)18-9-3-2-8(14)11(15)12(9)16/h2-3,7H,4-6H2,1H3,(H,17,20)(H,18,21)/p+1/t7-/m1/s1.
What are the key properties of (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 302.28 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2467491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).