2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H22F3N4O3+ — CID 9429582

IUPAC2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)12-3-1-2-4-13(12)22-16(27)11-24-7-9-25(10-8-24)17(28)14-5-6-15(26)23-14/h1-4,14H,5-11H2,(H,22,27)(H,23,26)/p+1/t14-/m1/s1
InChIKeySPBMRIOYAILJGH-CQSZACIVSA-O
MW399.39 g/mol
LogP-0.35
Rot. Bonds4

About 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 9429582) has the molecular formula C18H22F3N4O3+ and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID9429582
Molecular FormulaC18H22F3N4O3+
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)12-3-1-2-4-13(12)22-16(27)11-24-7-9-25(10-8-24)17(28)14-5-6-15(26)23-14/h1-4,14H,5-11H2,(H,22,27)(H,23,26)/p+1/t14-/m1/s1
InChIKeySPBMRIOYAILJGH-CQSZACIVSA-O
XLogP-0.35
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(cyclopentanecarbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429538
2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429578
2-piperazine-1,4-diium-1-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2576082
2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9337573
2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429520
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429532
(2S)-5-oxo-N-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 95059523
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51340058
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 9429582) is 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SPBMRIOYAILJGH-CQSZACIVSA-O. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)12-3-1-2-4-13(12)22-16(27)11-24-7-9-25(10-8-24)17(28)14-5-6-15(26)23-14/h1-4,14H,5-11H2,(H,22,27)(H,23,26)/p+1/t14-/m1/s1.
What are the key properties of 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 399.39 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9429582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).