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

C40H35F9N8O2 — CID 157335689

IUPAC[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n2c1.Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H17F5N4O.C20H18F4N4O/c1-11-2-3-16-26-27-18(29(16)10-11)19(30)28-6-4-12(5-7-28)14-8-13(21)9-15(22)17(14)20(23,24)25;1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-3,8-10,12H,4-7H2,1H3;2-6,11,13H,7-10H2,1H3
InChIKeyBFUUIANTWIQOOF-UHFFFAOYSA-N
MW830.76 g/mol
LogP8.57
Rot. Bonds4

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

[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 157335689) has the molecular formula C40H35F9N8O2 and a molecular weight of 830.76 g/mol. Its IUPAC name is [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID157335689
Molecular FormulaC40H35F9N8O2
Molecular Weight830.76 g/mol
Exact Mass830.27
IUPAC Name[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n2c1.Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H17F5N4O.C20H18F4N4O/c1-11-2-3-16-26-27-18(29(16)10-11)19(30)28-6-4-12(5-7-28)14-8-13(21)9-15(22)17(14)20(23,24)25;1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-3,8-10,12H,4-7H2,1H3;2-6,11,13H,7-10H2,1H3
InChIKeyBFUUIANTWIQOOF-UHFFFAOYSA-N
XLogP8.57
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.76
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303362
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
CID 86303515
(6-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607570
3-(4-(3-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483320
3-(4-(5-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483422
3-(4-(2-Fluoro-6-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483444
3-(4-(4-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483473
(6-Fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872290
3-(4-(2-(Trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118872292
(6-Chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872330
(6-Methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 118872366
US10214537, Example 612
CID 130363244

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 157335689) is [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n2c1.Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1.
What is the InChIKey of [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is BFUUIANTWIQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O.C20H18F4N4O/c1-11-2-3-16-26-27-18(29(16)10-11)19(30)28-6-4-12(5-7-28)14-8-13(21)9-15(22)17(14)20(23,24)25;1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-3,8-10,12H,4-7H2,1H3;2-6,11,13H,7-10H2,1H3.
What are the key properties of [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 830.76 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 157335689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).