2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C33H32F6N8O6 — CID 166140525

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(OC(F)(F)F)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C33H32F6N8O6/c1-3-22-26(44-10-12-45(13-11-44)29(50)25-27(49)23(6-9-40-25)53-33(37,38)39)30(51)47-31(42-28(43-47)19-7-14-52-15-8-19)46(22)17-24(48)41-21-5-4-20(16-18(21)2)32(34,35)36/h4-7,9,16,49H,3,8,10-15,17H2,1-2H3,(H,41,48)
InChIKeyRNEWBDQOZXIWRO-UHFFFAOYSA-N
MW750.66 g/mol
LogP4.18
Rot. Bonds8

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140525) has the molecular formula C33H32F6N8O6 and a molecular weight of 750.66 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140525
Molecular FormulaC33H32F6N8O6
Molecular Weight750.66 g/mol
Exact Mass750.23
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(OC(F)(F)F)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C33H32F6N8O6/c1-3-22-26(44-10-12-45(13-11-44)29(50)25-27(49)23(6-9-40-25)53-33(37,38)39)30(51)47-31(42-28(43-47)19-7-14-52-15-8-19)46(22)17-24(48)41-21-5-4-20(16-18(21)2)32(34,35)36/h4-7,9,16,49H,3,8,10-15,17H2,1-2H3,(H,41,48)
InChIKeyRNEWBDQOZXIWRO-UHFFFAOYSA-N
XLogP4.18
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140525) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(OC(F)(F)F)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RNEWBDQOZXIWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N8O6/c1-3-22-26(44-10-12-45(13-11-44)29(50)25-27(49)23(6-9-40-25)53-33(37,38)39)30(51)47-31(42-28(43-47)19-7-14-52-15-8-19)46(22)17-24(48)41-21-5-4-20(16-18(21)2)32(34,35)36/h4-7,9,16,49H,3,8,10-15,17H2,1-2H3,(H,41,48).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 750.66 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).