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

C27H31F9N4O6 — CID 118747020

IUPAC1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3ccccc3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4.3C2HF3O2/c1-23-13-14-25-19(18-5-3-2-4-6-18)15-22-20(25)21(23)9-11-24(12-10-21)16-17-7-8-17;3*3-2(4,5)1(6)7/h2-6,15,17H,7-14,16H2,1H3;3*(H,6,7)
InChIKeyHKTDPEMVACDKQS-UHFFFAOYSA-N
MW678.55 g/mol
LogP5.10
Rot. Bonds3

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

1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747020) has the molecular formula C27H31F9N4O6 and a molecular weight of 678.55 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID118747020
Molecular FormulaC27H31F9N4O6
Molecular Weight678.55 g/mol
Exact Mass678.21
IUPAC Name1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3ccccc3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4.3C2HF3O2/c1-23-13-14-25-19(18-5-3-2-4-6-18)15-22-20(25)21(23)9-11-24(12-10-21)16-17-7-8-17;3*3-2(4,5)1(6)7/h2-6,15,17H,7-14,16H2,1H3;3*(H,6,7)
InChIKeyHKTDPEMVACDKQS-UHFFFAOYSA-N
XLogP5.10
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 118747020) is 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is CN1CCn2c(-c3ccccc3)cnc2C12CCN(CC1CC1)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 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HKTDPEMVACDKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.3C2HF3O2/c1-23-13-14-25-19(18-5-3-2-4-6-18)15-22-20(25)21(23)9-11-24(12-10-21)16-17-7-8-17;3*3-2(4,5)1(6)7/h2-6,15,17H,7-14,16H2,1H3;3*(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 678.55 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-7-methyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).