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

C19H15BrClF3N4O — CID 118483535

IUPAC(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrClF3N4O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)13-2-1-3-14(21)16(13)19(22,23)24/h1-5,10-11H,6-9H2
InChIKeyVEKZMNCCRRPMMU-UHFFFAOYSA-N
MW487.71 g/mol
LogP5.18
Rot. Bonds2

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

(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118483535) 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-[3-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-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118483535
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-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1nnc2ccc(Br)cn12)N1CCC(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrClF3N4O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)13-2-1-3-14(21)16(13)19(22,23)24/h1-5,10-11H,6-9H2
InChIKeyVEKZMNCCRRPMMU-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-[3-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-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118483535) is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-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-[3-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-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1nnc2ccc(Br)cn12)N1CCC(c2cccc(Cl)c2C(F)(F)F)CC1.
What is the InChIKey of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is VEKZMNCCRRPMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N4O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)13-2-1-3-14(21)16(13)19(22,23)24/h1-5,10-11H,6-9H2.
What are the key properties of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-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-[3-chloro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118483535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).