4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one

C17H28BrF3N6O — CID 168818658

IUPAC4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3C(C2)NNN3CC2CCCCC2C(F)(F)F)C1Br
InChIInChI=1S/C17H28BrF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h10-15,22-23,25H,1-9H2,(H,24,28)
InChIKeyXYJQTBZLHUIEFK-UHFFFAOYSA-N
MW469.35 g/mol
LogP0.89
Rot. Bonds3

About 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one

4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one (PubChem CID 168818658) has the molecular formula C17H28BrF3N6O and a molecular weight of 469.35 g/mol. Its IUPAC name is 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
PubChem CID168818658
Molecular FormulaC17H28BrF3N6O
Molecular Weight469.35 g/mol
Exact Mass468.15
IUPAC Name4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3C(C2)NNN3CC2CCCCC2C(F)(F)F)C1Br
InChIInChI=1S/C17H28BrF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h10-15,22-23,25H,1-9H2,(H,24,28)
InChIKeyXYJQTBZLHUIEFK-UHFFFAOYSA-N
XLogP0.89
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one (CID 168818658) is 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one is O=C1NNCC(N2CCC3C(C2)NNN3CC2CCCCC2C(F)(F)F)C1Br.
What is the InChIKey of 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
The InChIKey is XYJQTBZLHUIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h10-15,22-23,25H,1-9H2,(H,24,28).
What are the key properties of 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one?
4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one has a molecular weight of 469.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-[[2-(trifluoromethyl)cyclohexyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one is sourced from PubChem (CID 168818658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).