N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid

C18H27F3N6O6 — CID 155869396

IUPACN,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(C(=O)c1ncn(C)n1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O4.C2HF3O2/c1-19(2)13(23)8-21-4-6-25-11-16(9-21)10-22(5-7-26-16)15(24)14-17-12-20(3)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyYJRNWIHLHVLBDA-UHFFFAOYSA-N
MW480.44 g/mol
LogP-0.92
Rot. Bonds3

About N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155869396) has the molecular formula C18H27F3N6O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-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-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155869396
Molecular FormulaC18H27F3N6O6
Molecular Weight480.44 g/mol
Exact Mass480.19
IUPAC NameN,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(C(=O)c1ncn(C)n1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O4.C2HF3O2/c1-19(2)13(23)8-21-4-6-25-11-16(9-21)10-22(5-7-26-16)15(24)14-17-12-20(3)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyYJRNWIHLHVLBDA-UHFFFAOYSA-N
XLogP-0.92
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-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-(1-methyl-1,2,4-triazole-3-carbonyl)-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-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155869396) is N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-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-(1-methyl-1,2,4-triazole-3-carbonyl)-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-(1-methyl-1,2,4-triazole-3-carbonyl)-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(C(=O)c1ncn(C)n1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YJRNWIHLHVLBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4.C2HF3O2/c1-19(2)13(23)8-21-4-6-25-11-16(9-21)10-22(5-7-26-16)15(24)14-17-12-20(3)18-14;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.44 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).