(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

C25H32F3N7O2 — CID 46861596

IUPAC(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C25H32F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-6,17,19H,7-16H2,1-2H3/t17-/m1/s1
InChIKeySFCPKMCYJSYIHC-QGZVFWFLSA-N
MW519.57 g/mol
LogP2.83
Rot. Bonds5

About (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one

(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (PubChem CID 46861596) has the molecular formula C25H32F3N7O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
PubChem CID46861596
Molecular FormulaC25H32F3N7O2
Molecular Weight519.57 g/mol
Exact Mass519.26
IUPAC Name(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C25H32F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-6,17,19H,7-16H2,1-2H3/t17-/m1/s1
InChIKeySFCPKMCYJSYIHC-QGZVFWFLSA-N
XLogP2.83
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one (CID 46861596) is (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
The InChIKey is SFCPKMCYJSYIHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-6,17,19H,7-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one?
(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 519.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 46861596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).