N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 118744042

IUPACN,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18(2)15(21)20-9-10-22-13-16(12-20)6-8-19(11-16)14-5-3-4-7-17-14;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7)
InChIKeySHXZTPUKIRVNQV-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.93
Rot. Bonds1

About N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744042) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744042
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18(2)15(21)20-9-10-22-13-16(12-20)6-8-19(11-16)14-5-3-4-7-17-14;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7)
InChIKeySHXZTPUKIRVNQV-UHFFFAOYSA-N
XLogP1.93
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (CID 118744042) is N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHXZTPUKIRVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-18(2)15(21)20-9-10-22-13-16(12-20)6-8-19(11-16)14-5-3-4-7-17-14;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).