2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

C27H36F3N5O5 — CID 155864291

IUPAC2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(CC4CCC4)c(=O)c2=O)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3.C2HF3O2/c1-18(2)33-21-9-7-20(8-10-21)15-28-13-11-25(12-14-28)17-29-22(31)23(32)30(16-19-5-4-6-19)26-24(29)27(25)3;3-2(4,5)1(6)7/h7-10,18-19H,4-6,11-17H2,1-3H3;(H,6,7)
InChIKeyMFIZFVWNGXUYBM-UHFFFAOYSA-N
MW567.61 g/mol
LogP3.11
Rot. Bonds6

About 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155864291) has the molecular formula C27H36F3N5O5 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155864291
Molecular FormulaC27H36F3N5O5
Molecular Weight567.61 g/mol
Exact Mass567.27
IUPAC Name2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(CC4CCC4)c(=O)c2=O)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3.C2HF3O2/c1-18(2)33-21-9-7-20(8-10-21)15-28-13-11-25(12-14-28)17-29-22(31)23(32)30(16-19-5-4-6-19)26-24(29)27(25)3;3-2(4,5)1(6)7/h7-10,18-19H,4-6,11-17H2,1-3H3;(H,6,7)
InChIKeyMFIZFVWNGXUYBM-UHFFFAOYSA-N
XLogP3.11
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-methyl-2-[(4-methylphenyl)methyl]-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155840018
1'-(cyclopropylmethyl)-8-methyl-2-(2-methylpropyl)spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155859314
2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155830656
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155828031
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155827527
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155830594
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 67901829
1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868118

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155864291) is 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(CC4CCC4)c(=O)c2=O)N3C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is MFIZFVWNGXUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3.C2HF3O2/c1-18(2)33-21-9-7-20(8-10-21)15-28-13-11-25(12-14-28)17-29-22(31)23(32)30(16-19-5-4-6-19)26-24(29)27(25)3;3-2(4,5)1(6)7/h7-10,18-19H,4-6,11-17H2,1-3H3;(H,6,7).
What are the key properties of 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 567.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-8-methyl-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[6H-imidazo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).