N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid

C19H28F3N5O4 — CID 155828000

IUPACN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-19(2)15(23)13-22-10-6-17(16(22)24)4-8-21(9-5-17)12-14-18-7-11-20(14)3;3-2(4,5)1(6)7/h7,11H,4-6,8-10,12-13H2,1-3H3;(H,6,7)
InChIKeyBNAYTXJKQTWFLX-UHFFFAOYSA-N
MW447.46 g/mol
LogP0.96
Rot. Bonds4

About N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155828000) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155828000
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC NameN,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-19(2)15(23)13-22-10-6-17(16(22)24)4-8-21(9-5-17)12-14-18-7-11-20(14)3;3-2(4,5)1(6)7/h7,11H,4-6,8-10,12-13H2,1-3H3;(H,6,7)
InChIKeyBNAYTXJKQTWFLX-UHFFFAOYSA-N
XLogP0.96
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155828000) is N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BNAYTXJKQTWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-19(2)15(23)13-22-10-6-17(16(22)24)4-8-21(9-5-17)12-14-18-7-11-20(14)3;3-2(4,5)1(6)7/h7,11H,4-6,8-10,12-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[8-[(1-methylimidazol-2-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).