1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C40H42F2N8 — CID 159975340

IUPAC1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12.c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C23H22F2N6.C17H20N2/c24-22(25)23-27-26-19-11-12-20(28-31(19)23)29-13-15-30(16-14-29)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-12,21-22H,13-16H2;1-10,17-18H,11-14H2
InChIKeyOFBSQQIJXCUGHB-UHFFFAOYSA-N
MW672.83 g/mol
LogP6.65
Rot. Bonds8

About 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 159975340) has the molecular formula C40H42F2N8 and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID159975340
Molecular FormulaC40H42F2N8
Molecular Weight672.83 g/mol
Exact Mass672.35
IUPAC Name1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12.c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C23H22F2N6.C17H20N2/c24-22(25)23-27-26-19-11-12-20(28-31(19)23)29-13-15-30(16-14-29)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-12,21-22H,13-16H2;1-10,17-18H,11-14H2
InChIKeyOFBSQQIJXCUGHB-UHFFFAOYSA-N
XLogP6.65
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 159975340) is 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12.c1ccc(C(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OFBSQQIJXCUGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6.C17H20N2/c24-22(25)23-27-26-19-11-12-20(28-31(19)23)29-13-15-30(16-14-29)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-12,21-22H,13-16H2;1-10,17-18H,11-14H2.
What are the key properties of 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 672.83 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 159975340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).