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

C23H22F3N5O — CID 164821645

IUPAC4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
SMILESOc1ccc(C2CCN(C3=Nn4c(nnc4-c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)18-5-1-17(2-6-18)22-28-27-20-9-10-21(29-31(20)22)30-13-11-16(12-14-30)15-3-7-19(32)8-4-15/h1-8,16,32H,9-14H2
InChIKeyGNIKJHJCTXSLSG-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.66
Rot. Bonds2

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

4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol (PubChem CID 164821645) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
PubChem CID164821645
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
SMILESOc1ccc(C2CCN(C3=Nn4c(nnc4-c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)18-5-1-17(2-6-18)22-28-27-20-9-10-21(29-31(20)22)30-13-11-16(12-14-30)15-3-7-19(32)8-4-15/h1-8,16,32H,9-14H2
InChIKeyGNIKJHJCTXSLSG-UHFFFAOYSA-N
XLogP4.66
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The IUPAC name of 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol (CID 164821645) is 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The canonical SMILES for 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol is Oc1ccc(C2CCN(C3=Nn4c(nnc4-c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The InChIKey is GNIKJHJCTXSLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)18-5-1-17(2-6-18)22-28-27-20-9-10-21(29-31(20)22)30-13-11-16(12-14-30)15-3-7-19(32)8-4-15/h1-8,16,32H,9-14H2.
What are the key properties of 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol has a molecular weight of 441.46 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 164821645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).