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

C20H30F3N5O4 — CID 155859314

IUPAC1'-(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
SMILESCC(C)Cn1nc2n(c(=O)c1=O)CC1(CCN(CC3CC3)CC1)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-13(2)10-23-16(25)15(24)22-12-18(20(3)17(22)19-23)6-8-21(9-7-18)11-14-4-5-14;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)
InChIKeyNFRFKPPBLMFUAG-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.39
Rot. Bonds4

About 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

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 (PubChem CID 155859314) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID155859314
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name1'-(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
SMILESCC(C)Cn1nc2n(c(=O)c1=O)CC1(CCN(CC3CC3)CC1)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-13(2)10-23-16(25)15(24)22-12-18(20(3)17(22)19-23)6-8-21(9-7-18)11-14-4-5-14;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)
InChIKeyNFRFKPPBLMFUAG-UHFFFAOYSA-N
XLogP1.39
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cn1nc2n(c(=O)c1=O)CC1(CCN(CC3CC3)CC1)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NFRFKPPBLMFUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.C2HF3O2/c1-13(2)10-23-16(25)15(24)22-12-18(20(3)17(22)19-23)6-8-21(9-7-18)11-14-4-5-14;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 461.49 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155859314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).