N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 118743262

IUPACN,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC3(CCN(C(=O)N(C)C)CC3)OCC2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-14-5-4-6-15(19-14)11-22-13-18(25-12-16(22)23)7-9-21(10-8-18)17(24)20(2)3;3-2(4,5)1(6)7/h4-6H,7-13H2,1-3H3;(H,6,7)
InChIKeyPOFDLKYDJUHBKD-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.90
Rot. Bonds2

About N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743262) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743262
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC NameN,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC3(CCN(C(=O)N(C)C)CC3)OCC2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-14-5-4-6-15(19-14)11-22-13-18(25-12-16(22)23)7-9-21(10-8-18)17(24)20(2)3;3-2(4,5)1(6)7/h4-6H,7-13H2,1-3H3;(H,6,7)
InChIKeyPOFDLKYDJUHBKD-UHFFFAOYSA-N
XLogP1.90
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 118743262) is N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CC3(CCN(C(=O)N(C)C)CC3)OCC2=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is POFDLKYDJUHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-14-5-4-6-15(19-14)11-22-13-18(25-12-16(22)23)7-9-21(10-8-18)17(24)20(2)3;3-2(4,5)1(6)7/h4-6H,7-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).