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

C24H29F3N4O4 — CID 155826878

IUPAC4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)CCn1c(-c3ccc(C(N)=O)cc3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O2.C2HF3O2/c1-15(2)13-19(27)25-10-7-22(8-11-25)9-12-26-18(14-24-21(22)26)16-3-5-17(6-4-16)20(23)28;3-2(4,5)1(6)7/h3-6,14-15H,7-13H2,1-2H3,(H2,23,28);(H,6,7)
InChIKeyBUYAECFTFGECCX-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.59
Rot. Bonds4

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

4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 155826878) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID155826878
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)CCn1c(-c3ccc(C(N)=O)cc3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O2.C2HF3O2/c1-15(2)13-19(27)25-10-7-22(8-11-25)9-12-26-18(14-24-21(22)26)16-3-5-17(6-4-16)20(23)28;3-2(4,5)1(6)7/h3-6,14-15H,7-13H2,1-2H3,(H2,23,28);(H,6,7)
InChIKeyBUYAECFTFGECCX-UHFFFAOYSA-N
XLogP3.59
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 155826878) is 4-[1'-(3-methylbutanoyl)spiro[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'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CCC2(CC1)CCn1c(-c3ccc(C(N)=O)cc3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUYAECFTFGECCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.C2HF3O2/c1-15(2)13-19(27)25-10-7-22(8-11-25)9-12-26-18(14-24-21(22)26)16-3-5-17(6-4-16)20(23)28;3-2(4,5)1(6)7/h3-6,14-15H,7-13H2,1-2H3,(H2,23,28);(H,6,7).
What are the key properties of 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid?
4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).