7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C20H17F8N5O — CID 72703394

IUPAC7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1c(F)ccc(F)c1C1CCN(c2cnn3c(CC(F)(F)F)nnc3c2C(F)(F)F)CC1
InChIInChI=1S/C20H17F8N5O/c1-34-17-12(22)3-2-11(21)15(17)10-4-6-32(7-5-10)13-9-29-33-14(8-19(23,24)25)30-31-18(33)16(13)20(26,27)28/h2-3,9-10H,4-8H2,1H3
InChIKeyOHDKBAJDMFXWTR-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.92
Rot. Bonds4

About 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 72703394) has the molecular formula C20H17F8N5O and a molecular weight of 495.37 g/mol. Its IUPAC name is 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID72703394
Molecular FormulaC20H17F8N5O
Molecular Weight495.37 g/mol
Exact Mass495.13
IUPAC Name7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1c(F)ccc(F)c1C1CCN(c2cnn3c(CC(F)(F)F)nnc3c2C(F)(F)F)CC1
InChIInChI=1S/C20H17F8N5O/c1-34-17-12(22)3-2-11(21)15(17)10-4-6-32(7-5-10)13-9-29-33-14(8-19(23,24)25)30-31-18(33)16(13)20(26,27)28/h2-3,9-10H,4-8H2,1H3
InChIKeyOHDKBAJDMFXWTR-UHFFFAOYSA-N
XLogP4.92
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 72703394) is 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1c(F)ccc(F)c1C1CCN(c2cnn3c(CC(F)(F)F)nnc3c2C(F)(F)F)CC1.
What is the InChIKey of 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OHDKBAJDMFXWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F8N5O/c1-34-17-12(22)3-2-11(21)15(17)10-4-6-32(7-5-10)13-9-29-33-14(8-19(23,24)25)30-31-18(33)16(13)20(26,27)28/h2-3,9-10H,4-8H2,1H3.
What are the key properties of 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 495.37 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 72703394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).