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

C19H15BrClF3N4O — CID 118483453

IUPAC(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrClF3N4O/c20-12-1-4-16-25-26-17(28(16)10-12)18(29)27-7-5-11(6-8-27)14-9-13(21)2-3-15(14)19(22,23)24/h1-4,9-11H,5-8H2
InChIKeyOXBXMHMNWXMYFR-UHFFFAOYSA-N
MW487.71 g/mol
LogP5.18
Rot. Bonds2

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

(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118483453) has the molecular formula C19H15BrClF3N4O and a molecular weight of 487.71 g/mol. Its IUPAC name is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118483453
Molecular FormulaC19H15BrClF3N4O
Molecular Weight487.71 g/mol
Exact Mass486.01
IUPAC Name(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrClF3N4O/c20-12-1-4-16-25-26-17(28(16)10-12)18(29)27-7-5-11(6-8-27)14-9-13(21)2-3-15(14)19(22,23)24/h1-4,9-11H,5-8H2
InChIKeyOXBXMHMNWXMYFR-UHFFFAOYSA-N
XLogP5.18
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 55.18
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-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118483453) is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-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-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1nnc2ccc(Br)cn12)N1CCC(c2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is OXBXMHMNWXMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N4O/c20-12-1-4-16-25-26-17(28(16)10-12)18(29)27-7-5-11(6-8-27)14-9-13(21)2-3-15(14)19(22,23)24/h1-4,9-11H,5-8H2.
What are the key properties of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 487.71 g/mol, XLogP of 5.18, 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-[5-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118483453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).