2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C18H21F3N4O2 — CID 10714911

IUPAC2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-1-4-14(11-13)23-9-7-22(8-10-23)12-25-16(26)15-5-2-6-24(15)17(25)27/h1,3-4,11,15H,2,5-10,12H2
InChIKeyACGLKDBLGXFWDN-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.21
Rot. Bonds3

About 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10714911) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10714911
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-1-4-14(11-13)23-9-7-22(8-10-23)12-25-16(26)15-5-2-6-24(15)17(25)27/h1,3-4,11,15H,2,5-10,12H2
InChIKeyACGLKDBLGXFWDN-UHFFFAOYSA-N
XLogP2.21
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(m-Trifluorophenyl)piperazine, 3
CID 42618268
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 511098
3-[4-[4-(2-Methylphenyl)piperazino]butyl]-1,3-diazabicyclo[3.3.0]octane-2,4-dione
CID 4306767
2-[4-[4-(1,3-Dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile
CID 10500060
2-[3-[4-(3-Aminophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10618325
2-{4-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-butyl}-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10622877
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10496791
(6R)-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 44454210
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3297088
2-(4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}butyl)tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3565378
2-(4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}butyl)tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 4384568
2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}propyl)tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 5019971

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10714911) is 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ACGLKDBLGXFWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-1-4-14(11-13)23-9-7-22(8-10-23)12-25-16(26)15-5-2-6-24(15)17(25)27/h1,3-4,11,15H,2,5-10,12H2.
What are the key properties of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 382.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10714911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).