6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C21H23F6N5O — CID 46892692

IUPAC6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)CCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C21H23F6N5O/c22-20(23,24)10-1-13-33-16-4-2-14(3-5-16)15-8-11-31(12-9-15)18-7-6-17-28-29-19(21(25,26)27)32(17)30-18/h2-5,15H,1,6-13H2
InChIKeyFTZMGJWJKRCFGP-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.01
Rot. Bonds5

About 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46892692) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID46892692
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC Name6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)CCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C21H23F6N5O/c22-20(23,24)10-1-13-33-16-4-2-14(3-5-16)15-8-11-31(12-9-15)18-7-6-17-28-29-19(21(25,26)27)32(17)30-18/h2-5,15H,1,6-13H2
InChIKeyFTZMGJWJKRCFGP-UHFFFAOYSA-N
XLogP5.01
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46892692) is 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)CCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FTZMGJWJKRCFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O/c22-20(23,24)10-1-13-33-16-4-2-14(3-5-16)15-8-11-31(12-9-15)18-7-6-17-28-29-19(21(25,26)27)32(17)30-18/h2-5,15H,1,6-13H2.
What are the key properties of 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 475.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46892692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).