N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

C18H28F3N5O3 — CID 118745373

IUPACN,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-18(2)15(22)21-8-6-16(13-21)5-4-7-20(12-16)11-14-9-17-19(3)10-14;3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyMGPLIAIMRHKQTD-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.02
Rot. Bonds2

About N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745373) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745373
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC NameN,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-18(2)15(22)21-8-6-16(13-21)5-4-7-20(12-16)11-14-9-17-19(3)10-14;3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyMGPLIAIMRHKQTD-UHFFFAOYSA-N
XLogP2.02
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.02
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-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118745373) is N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGPLIAIMRHKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.C2HF3O2/c1-18(2)15(22)21-8-6-16(13-21)5-4-7-20(12-16)11-14-9-17-19(3)10-14;3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).