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

C26H34F3N7O2 — CID 46892438

IUPAC1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C26H34F3N7O2/c1-19(37)34-12-2-11-33(15-16-34)17-18-38-22-5-3-20(4-6-22)21-9-13-35(14-10-21)24-8-7-23-30-31-25(26(27,28)29)36(23)32-24/h3-6,21H,2,7-18H2,1H3
InChIKeyHTKIFRLQPFDPTG-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.22
Rot. Bonds5

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

1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 46892438) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID46892438
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Name1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C26H34F3N7O2/c1-19(37)34-12-2-11-33(15-16-34)17-18-38-22-5-3-20(4-6-22)21-9-13-35(14-10-21)24-8-7-23-30-31-25(26(27,28)29)36(23)32-24/h3-6,21H,2,7-18H2,1H3
InChIKeyHTKIFRLQPFDPTG-UHFFFAOYSA-N
XLogP3.22
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone (CID 46892438) is 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HTKIFRLQPFDPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O2/c1-19(37)34-12-2-11-33(15-16-34)17-18-38-22-5-3-20(4-6-22)21-9-13-35(14-10-21)24-8-7-23-30-31-25(26(27,28)29)36(23)32-24/h3-6,21H,2,7-18H2,1H3.
What are the key properties of 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 533.60 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 46892438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).