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

C27H33F3IN7O2 — CID 66787970

IUPAC1-(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
SMILESCC(CI)N1CCN(CCCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChIInChI=1S/C27H33F3IN7O2/c1-19(17-31)37-15-14-35(18-25(37)39)11-2-16-40-22-5-3-20(4-6-22)21-9-12-36(13-10-21)24-8-7-23-32-33-26(27(28,29)30)38(23)34-24/h3-8,19,21H,2,9-18H2,1H3
InChIKeyKHEZZVAGGKRGHX-UHFFFAOYSA-N
MW671.51 g/mol
LogP4.26
Rot. Bonds9

About 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

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 (PubChem CID 66787970) has the molecular formula C27H33F3IN7O2 and a molecular weight of 671.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID66787970
Molecular FormulaC27H33F3IN7O2
Molecular Weight671.51 g/mol
Exact Mass671.17
IUPAC Name1-(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
SMILESCC(CI)N1CCN(CCCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChIInChI=1S/C27H33F3IN7O2/c1-19(17-31)37-15-14-35(18-25(37)39)11-2-16-40-22-5-3-20(4-6-22)21-9-12-36(13-10-21)24-8-7-23-32-33-26(27(28,29)30)38(23)34-24/h3-8,19,21H,2,9-18H2,1H3
InChIKeyKHEZZVAGGKRGHX-UHFFFAOYSA-N
XLogP4.26
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CI)N1CCN(CCCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is KHEZZVAGGKRGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3IN7O2/c1-19(17-31)37-15-14-35(18-25(37)39)11-2-16-40-22-5-3-20(4-6-22)21-9-12-36(13-10-21)24-8-7-23-32-33-26(27(28,29)30)38(23)34-24/h3-8,19,21H,2,9-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 671.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66787970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).