6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione

C29H32F3N7O6 — CID 140555587

IUPAC6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione
SMILESCC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC45OC(=O)C=CC(=O)O5)CC3)cc2)CC1
InChIInChI=1S/C29H32F3N7O6/c1-19(40)37-14-12-36(13-15-37)16-17-43-22-4-2-20(3-5-22)21-8-10-38(11-9-21)26-28(44-24(41)6-7-25(42)45-28)18-23-33-34-27(29(30,31)32)39(23)35-26/h2-7,21H,8-18H2,1H3
InChIKeyKBWQZGKVYQDMIX-UHFFFAOYSA-N
MW631.61 g/mol
LogP1.79
Rot. Bonds5

About 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione

6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione (PubChem CID 140555587) has the molecular formula C29H32F3N7O6 and a molecular weight of 631.61 g/mol. Its IUPAC name is 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione.

Molecular Properties

Compound Name6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione
PubChem CID140555587
Molecular FormulaC29H32F3N7O6
Molecular Weight631.61 g/mol
Exact Mass631.24
IUPAC Name6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione
SMILESCC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC45OC(=O)C=CC(=O)O5)CC3)cc2)CC1
InChIInChI=1S/C29H32F3N7O6/c1-19(40)37-14-12-36(13-15-37)16-17-43-22-4-2-20(3-5-22)21-8-10-38(11-9-21)26-28(44-24(41)6-7-25(42)45-28)18-23-33-34-27(29(30,31)32)39(23)35-26/h2-7,21H,8-18H2,1H3
InChIKeyKBWQZGKVYQDMIX-UHFFFAOYSA-N
XLogP1.79
TPSA131.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.61
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione with MolForge

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Related Compounds

1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]ethanone
CID 46893584
6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516753
6-[4-[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 46892315
3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 164518251
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine
CID 145282151
2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid
CID 164518183
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
CID 122164963
1-(1-iodopropan-2-yl)-4-[3-[4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-2-one
CID 66787970
4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide
CID 89171509
4-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine
CID 50950194

Frequently Asked Questions

What is the IUPAC name of 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione?
The IUPAC name of 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione (CID 140555587) is 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione.
What is the SMILES notation for 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione?
The canonical SMILES for 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione is CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC45OC(=O)C=CC(=O)O5)CC3)cc2)CC1.
What is the InChIKey of 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione?
The InChIKey is KBWQZGKVYQDMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O6/c1-19(40)37-14-12-36(13-15-37)16-17-43-22-4-2-20(3-5-22)21-8-10-38(11-9-21)26-28(44-24(41)6-7-25(42)45-28)18-23-33-34-27(29(30,31)32)39(23)35-26/h2-7,21H,8-18H2,1H3.
What are the key properties of 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione?
6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione has a molecular weight of 631.61 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione is sourced from PubChem (CID 140555587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).