1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

C24H30F3N7O2 — CID 46892181

IUPAC1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESCN1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1=O
InChIInChI=1S/C24H30F3N7O2/c1-31-12-13-32(16-22(31)35)14-15-36-19-4-2-17(3-5-19)18-8-10-33(11-9-18)21-7-6-20-28-29-23(24(25,26)27)34(20)30-21/h2-5,18H,6-16H2,1H3
InChIKeyBXIYPHFRKOPYCE-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.44
Rot. Bonds5

About 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (PubChem CID 46892181) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
PubChem CID46892181
Molecular FormulaC24H30F3N7O2
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC Name1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESCN1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1=O
InChIInChI=1S/C24H30F3N7O2/c1-31-12-13-32(16-22(31)35)14-15-36-19-4-2-17(3-5-19)18-8-10-33(11-9-18)21-7-6-20-28-29-23(24(25,26)27)34(20)30-21/h2-5,18H,6-16H2,1H3
InChIKeyBXIYPHFRKOPYCE-UHFFFAOYSA-N
XLogP2.44
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (CID 46892181) is 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is CN1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1=O.
What is the InChIKey of 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The InChIKey is BXIYPHFRKOPYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-31-12-13-32(16-22(31)35)14-15-36-19-4-2-17(3-5-19)18-8-10-33(11-9-18)21-7-6-20-28-29-23(24(25,26)27)34(20)30-21/h2-5,18H,6-16H2,1H3.
What are the key properties of 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 505.55 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 46892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).