N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N5O3 — CID 118743209

IUPACN,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.C2HF3O2/c1-18(2)14(21)20-10-6-15(12-20)5-3-9-19(11-15)13-16-7-4-8-17-13;3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyREUCSDZVUKGXBM-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.08
Rot. Bonds1

About N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743209) has the molecular formula C17H24F3N5O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743209
Molecular FormulaC17H24F3N5O3
Molecular Weight403.41 g/mol
Exact Mass403.18
IUPAC NameN,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.C2HF3O2/c1-18(2)14(21)20-10-6-15(12-20)5-3-9-19(11-15)13-16-7-4-8-17-13;3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyREUCSDZVUKGXBM-UHFFFAOYSA-N
XLogP2.08
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118743209) is N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is REUCSDZVUKGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.C2HF3O2/c1-18(2)14(21)20-10-6-15(12-20)5-3-9-19(11-15)13-16-7-4-8-17-13;3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 403.41 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).