2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone

C36H43F2N7O — CID 123764770

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)cc1C(CC)C1CCN(C)CC1
InChIInChI=1S/C36H43F2N7O/c1-4-25-23-39-33(22-32(25)31(5-2)26-14-16-42(3)17-15-26)43-18-20-44(21-19-43)34(46)24-45-36(28-8-12-30(38)13-9-28)40-35(41-45)27-6-10-29(37)11-7-27/h6-13,22-23,26,31H,4-5,14-21,24H2,1-3H3
InChIKeyLGBUHSRPCQSUDC-UHFFFAOYSA-N
MW627.78 g/mol
LogP6.03
Rot. Bonds9

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 123764770) has the molecular formula C36H43F2N7O and a molecular weight of 627.78 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID123764770
Molecular FormulaC36H43F2N7O
Molecular Weight627.78 g/mol
Exact Mass627.35
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)cc1C(CC)C1CCN(C)CC1
InChIInChI=1S/C36H43F2N7O/c1-4-25-23-39-33(22-32(25)31(5-2)26-14-16-42(3)17-15-26)43-18-20-44(21-19-43)34(46)24-45-36(28-8-12-30(38)13-9-28)40-35(41-45)27-6-10-29(37)11-7-27/h6-13,22-23,26,31H,4-5,14-21,24H2,1-3H3
InChIKeyLGBUHSRPCQSUDC-UHFFFAOYSA-N
XLogP6.03
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-(6-fluoropyridin-3-yl)-2-(4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl)pyridine
CID 91618245
4-[4-(2,4-difluorophenyl)pyridin-2-yl]-N-pyridazine-3-ylpiperazine-1-carboxamide
CID 57749964
2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71585302
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 71586585
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71586682
2-[2-Cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 73346313
(6-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607570
(6-Fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872290
(6-Methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 118872366
(R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)phenyl)-1H-1,2,4-triazol-1-yl)methanone (5)
CID 122172789
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
CID 46880854
1-[[4-Benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
CID 56679250

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 123764770) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone is CCc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)cc1C(CC)C1CCN(C)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is LGBUHSRPCQSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O/c1-4-25-23-39-33(22-32(25)31(5-2)26-14-16-42(3)17-15-26)43-18-20-44(21-19-43)34(46)24-45-36(28-8-12-30(38)13-9-28)40-35(41-45)27-6-10-29(37)11-7-27/h6-13,22-23,26,31H,4-5,14-21,24H2,1-3H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 627.78 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-ethyl-4-[1-(1-methylpiperidin-4-yl)propyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123764770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).