2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole

C21H22F3N5OS — CID 46225522

IUPAC2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
SMILESCC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIInChI=1S/C21H22F3N5OS/c1-13(2)19-27-28-20(31-19)16-7-8-18(26-25-16)29-11-9-14(10-12-29)30-17-6-4-3-5-15(17)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGANXLAHHZLYYJL-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.19
Rot. Bonds5

About 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole

2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole (PubChem CID 46225522) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
PubChem CID46225522
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
SMILESCC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIInChI=1S/C21H22F3N5OS/c1-13(2)19-27-28-20(31-19)16-7-8-18(26-25-16)29-11-9-14(10-12-29)30-17-6-4-3-5-15(17)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGANXLAHHZLYYJL-UHFFFAOYSA-N
XLogP5.19
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole (CID 46225522) is 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole is CC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1.
What is the InChIKey of 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole?
The InChIKey is GANXLAHHZLYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-13(2)19-27-28-20(31-19)16-7-8-18(26-25-16)29-11-9-14(10-12-29)30-17-6-4-3-5-15(17)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole?
2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole has a molecular weight of 449.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 46225522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).