4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid

C23H25F3N6O5S — CID 171692486

IUPAC4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4ccc(C(N)=O)cc4)cnc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3S.C2HF3O2/c1-25-13-18(24-14-25)31(29,30)26-9-6-21(7-10-26)8-11-27-17(12-23-20(21)27)15-2-4-16(5-3-15)19(22)28;3-2(4,5)1(6)7/h2-5,12-14H,6-11H2,1H3,(H2,22,28);(H,6,7)
InChIKeyUUYJKKYULJLFGX-UHFFFAOYSA-N
MW554.55 g/mol
LogP2.14
Rot. Bonds4

About 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid

4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 171692486) has the molecular formula C23H25F3N6O5S and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID171692486
Molecular FormulaC23H25F3N6O5S
Molecular Weight554.55 g/mol
Exact Mass554.16
IUPAC Name4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4ccc(C(N)=O)cc4)cnc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3S.C2HF3O2/c1-25-13-18(24-14-25)31(29,30)26-9-6-21(7-10-26)8-11-27-17(12-23-20(21)27)15-2-4-16(5-3-15)19(22)28;3-2(4,5)1(6)7/h2-5,12-14H,6-11H2,1H3,(H2,22,28);(H,6,7)
InChIKeyUUYJKKYULJLFGX-UHFFFAOYSA-N
XLogP2.14
TPSA153.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 171692486) is 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4ccc(C(N)=O)cc4)cnc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUYJKKYULJLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S.C2HF3O2/c1-25-13-18(24-14-25)31(29,30)26-9-6-21(7-10-26)8-11-27-17(12-23-20(21)27)15-2-4-16(5-3-15)19(22)28;3-2(4,5)1(6)7/h2-5,12-14H,6-11H2,1H3,(H2,22,28);(H,6,7).
What are the key properties of 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).