3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C30H29F11N4O6 — CID 155838146

IUPAC3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N4.3C2HF3O2/c1-28-13-14-30-22(19-3-2-4-21(26)15-19)16-27-23(30)24(28)9-11-29(12-10-24)17-18-5-7-20(25)8-6-18;3*3-2(4,5)1(6)7/h2-8,15-16H,9-14,17H2,1H3;3*(H,6,7)
InChIKeyLUIJAPNANSSIIS-UHFFFAOYSA-N
MW750.56 g/mol
LogP6.16
Rot. Bonds3

About 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838146) has the molecular formula C30H29F11N4O6 and a molecular weight of 750.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID155838146
Molecular FormulaC30H29F11N4O6
Molecular Weight750.56 g/mol
Exact Mass750.19
IUPAC Name3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N4.3C2HF3O2/c1-28-13-14-30-22(19-3-2-4-21(26)15-19)16-27-23(30)24(28)9-11-29(12-10-24)17-18-5-7-20(25)8-6-18;3*3-2(4,5)1(6)7/h2-8,15-16H,9-14,17H2,1H3;3*(H,6,7)
InChIKeyLUIJAPNANSSIIS-UHFFFAOYSA-N
XLogP6.16
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.56
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155838146) is 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is CN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LUIJAPNANSSIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4.3C2HF3O2/c1-28-13-14-30-22(19-3-2-4-21(26)15-19)16-27-23(30)24(28)9-11-29(12-10-24)17-18-5-7-20(25)8-6-18;3*3-2(4,5)1(6)7/h2-8,15-16H,9-14,17H2,1H3;3*(H,6,7).
What are the key properties of 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 750.56 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).