N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 118744484

IUPACN,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-19(2)14(22)10-20-6-8-23-13-16(11-20)12-21(7-9-24-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7)
InChIKeyKLUPXAOGBHEJIG-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.11
Rot. Bonds3

About N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744484) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID118744484
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC NameN,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-19(2)14(22)10-20-6-8-23-13-16(11-20)12-21(7-9-24-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7)
InChIKeyKLUPXAOGBHEJIG-UHFFFAOYSA-N
XLogP0.11
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid (CID 118744484) is N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCOCC2(C1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KLUPXAOGBHEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-19(2)14(22)10-20-6-8-23-13-16(11-20)12-21(7-9-24-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5H,6-13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).