(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C19H14BrF5N4O — CID 118483396

IUPAC(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1
InChIInChI=1S/C19H14BrF5N4O/c20-11-1-2-15-26-27-17(29(15)9-11)18(30)28-5-3-10(4-6-28)13-7-12(21)8-14(22)16(13)19(23,24)25/h1-2,7-10H,3-6H2
InChIKeyXOFCLACVCIOOQU-UHFFFAOYSA-N
MW489.24 g/mol
LogP4.81
Rot. Bonds2

About (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118483396) has the molecular formula C19H14BrF5N4O and a molecular weight of 489.24 g/mol. Its IUPAC name is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118483396
Molecular FormulaC19H14BrF5N4O
Molecular Weight489.24 g/mol
Exact Mass488.03
IUPAC Name(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1
InChIInChI=1S/C19H14BrF5N4O/c20-11-1-2-15-26-27-17(29(15)9-11)18(30)28-5-3-10(4-6-28)13-7-12(21)8-14(22)16(13)19(23,24)25/h1-2,7-10H,3-6H2
InChIKeyXOFCLACVCIOOQU-UHFFFAOYSA-N
XLogP4.81
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118483396) is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1.
What is the InChIKey of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is XOFCLACVCIOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF5N4O/c20-11-1-2-15-26-27-17(29(15)9-11)18(30)28-5-3-10(4-6-28)13-7-12(21)8-14(22)16(13)19(23,24)25/h1-2,7-10H,3-6H2.
What are the key properties of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 489.24 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118483396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).