(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C15H22F3N5O3 — CID 155866133

IUPAC(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCC12CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O.C2HF3O2/c1-16-7-3-4-13(16)5-8-18(9-6-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyGIGRUPOFAMRPAX-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.15
Rot. Bonds1

About (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866133) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155866133
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Name(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCC12CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O.C2HF3O2/c1-16-7-3-4-13(16)5-8-18(9-6-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyGIGRUPOFAMRPAX-UHFFFAOYSA-N
XLogP1.15
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155866133) is (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCCC12CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GIGRUPOFAMRPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O.C2HF3O2/c1-16-7-3-4-13(16)5-8-18(9-6-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7).
What are the key properties of (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 377.37 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).