[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C63H59F9N14O6 — CID 146349767

IUPAC[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESC=C(c1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1)N(C)CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1nnc2ccc(C(=O)OC3CN(C(=O)c4nnc5n4CCN(C(C)=O)C5)CCC3c3ccccc3C(F)(F)F)cn12
InChIInChI=1S/C63H59F9N14O6/c1-36(40-16-18-51-73-77-55(85(51)31-40)57(88)80-24-20-38(21-25-80)43-10-4-7-13-47(43)61(64,65)66)79(3)33-42-30-39(44-11-5-8-14-48(44)62(67,68)69)22-27-83(42)59(90)56-78-74-52-19-17-41(32-86(52)56)60(91)92-50-34-82(26-23-46(50)45-12-6-9-15-49(45)63(70,71)72)58(89)54-76-75-53-35-81(37(2)87)28-29-84(53)54/h4-19,31-32,38-39,42,46,50H,1,20-30,33-35H2,2-3H3
InChIKeyQJWLJUGVMSKBIB-UHFFFAOYSA-N
MW1279.24 g/mol
LogP9.65
Rot. Bonds12

About [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 146349767) has the molecular formula C63H59F9N14O6 and a molecular weight of 1279.24 g/mol. Its IUPAC name is [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID146349767
Molecular FormulaC63H59F9N14O6
Molecular Weight1279.24 g/mol
Exact Mass1278.46
IUPAC Name[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESC=C(c1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1)N(C)CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1nnc2ccc(C(=O)OC3CN(C(=O)c4nnc5n4CCN(C(C)=O)C5)CCC3c3ccccc3C(F)(F)F)cn12
InChIInChI=1S/C63H59F9N14O6/c1-36(40-16-18-51-73-77-55(85(51)31-40)57(88)80-24-20-38(21-25-80)43-10-4-7-13-47(43)61(64,65)66)79(3)33-42-30-39(44-11-5-8-14-48(44)62(67,68)69)22-27-83(42)59(90)56-78-74-52-19-17-41(32-86(52)56)60(91)92-50-34-82(26-23-46(50)45-12-6-9-15-49(45)63(70,71)72)58(89)54-76-75-53-35-81(37(2)87)28-29-84(53)54/h4-19,31-32,38-39,42,46,50H,1,20-30,33-35H2,2-3H3
InChIKeyQJWLJUGVMSKBIB-UHFFFAOYSA-N
XLogP9.65
TPSA201.87 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.24
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 146349767) is [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is C=C(c1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1)N(C)CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1nnc2ccc(C(=O)OC3CN(C(=O)c4nnc5n4CCN(C(C)=O)C5)CCC3c3ccccc3C(F)(F)F)cn12.
What is the InChIKey of [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is QJWLJUGVMSKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59F9N14O6/c1-36(40-16-18-51-73-77-55(85(51)31-40)57(88)80-24-20-38(21-25-80)43-10-4-7-13-47(43)61(64,65)66)79(3)33-42-30-39(44-11-5-8-14-48(44)62(67,68)69)22-27-83(42)59(90)56-78-74-52-19-17-41(32-86(52)56)60(91)92-50-34-82(26-23-46(50)45-12-6-9-15-49(45)63(70,71)72)58(89)54-76-75-53-35-81(37(2)87)28-29-84(53)54/h4-19,31-32,38-39,42,46,50H,1,20-30,33-35H2,2-3H3.
What are the key properties of [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 1279.24 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 146349767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).