3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid

C14H11F3N2O3 — CID 175552951

IUPAC3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid
SMILESO=C(O)C1C2=NCC(=O)N2CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)8-3-1-2-7(4-8)9-6-19-10(20)5-18-12(19)11(9)13(21)22/h1-4,9,11H,5-6H2,(H,21,22)
InChIKeyHWSZONQKTBCERA-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.74
Rot. Bonds2

About 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid

3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid (PubChem CID 175552951) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid
PubChem CID175552951
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid
SMILESO=C(O)C1C2=NCC(=O)N2CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)8-3-1-2-7(4-8)9-6-19-10(20)5-18-12(19)11(9)13(21)22/h1-4,9,11H,5-6H2,(H,21,22)
InChIKeyHWSZONQKTBCERA-UHFFFAOYSA-N
XLogP1.74
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 124703025
(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119365687
2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122628118
3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 22128208
(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
CID 11885542
1-cyclopropyl-2-oxo-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 135346548
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 70506163
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid?
The IUPAC name of 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid (CID 175552951) is 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid.
What is the SMILES notation for 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid?
The canonical SMILES for 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid is O=C(O)C1C2=NCC(=O)N2CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid?
The InChIKey is HWSZONQKTBCERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)8-3-1-2-7(4-8)9-6-19-10(20)5-18-12(19)11(9)13(21)22/h1-4,9,11H,5-6H2,(H,21,22).
What are the key properties of 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid?
3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-[3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydropyrrolo[1,2-a]imidazole-7-carboxylic acid is sourced from PubChem (CID 175552951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).