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

C16H17F3N2O2 — CID 71851916

IUPAC2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)12-7-5-11(6-8-12)3-1-10-21-14(22)13-4-2-9-20(13)15(21)23/h5-8,13H,1-4,9-10H2
InChIKeyKVNJVKXSVUVHJG-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.06
Rot. Bonds4

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

2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 71851916) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID71851916
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)12-7-5-11(6-8-12)3-1-10-21-14(22)13-4-2-9-20(13)15(21)23/h5-8,13H,1-4,9-10H2
InChIKeyKVNJVKXSVUVHJG-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165419643
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
5-tert-butyl-3-[3-[4-(trifluoromethyl)phenyl]propyl]imidazolidine-2,4-dione
CID 119040565
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 24534154
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99858231
2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
11-(3-phenylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-3,11-diazabicyclo[5.5.0]dodecan-2-one
CID 176667109
2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 86783087
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 71851916) is 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is KVNJVKXSVUVHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c17-16(18,19)12-7-5-11(6-8-12)3-1-10-21-14(22)13-4-2-9-20(13)15(21)23/h5-8,13H,1-4,9-10H2.
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 326.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)phenyl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 71851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).