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

C32H32ClF3N8O5 — CID 166140439

IUPACN-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1C
InChIInChI=1S/C32H32ClF3N8O5/c1-3-23-27(41-9-11-42(12-10-41)29(47)26-24(45)5-4-8-37-26)30(48)44-31(39-28(40-44)19-6-13-49-14-7-19)43(23)17-25(46)38-22-16-20(32(34,35)36)21(33)15-18(22)2/h4-6,8,15-16,45H,3,7,9-14,17H2,1-2H3,(H,38,46)
InChIKeyFZVTVDVHYGBIEE-UHFFFAOYSA-N
MW701.11 g/mol
LogP3.94
Rot. Bonds7

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

N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 166140439) has the molecular formula C32H32ClF3N8O5 and a molecular weight of 701.11 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID166140439
Molecular FormulaC32H32ClF3N8O5
Molecular Weight701.11 g/mol
Exact Mass700.21
IUPAC NameN-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1C
InChIInChI=1S/C32H32ClF3N8O5/c1-3-23-27(41-9-11-42(12-10-41)29(47)26-24(45)5-4-8-37-26)30(48)44-31(39-28(40-44)19-6-13-49-14-7-19)43(23)17-25(46)38-22-16-20(32(34,35)36)21(33)15-18(22)2/h4-6,8,15-16,45H,3,7,9-14,17H2,1-2H3,(H,38,46)
InChIKeyFZVTVDVHYGBIEE-UHFFFAOYSA-N
XLogP3.94
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.11
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 166140439) is N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1C.
What is the InChIKey of N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is FZVTVDVHYGBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N8O5/c1-3-23-27(41-9-11-42(12-10-41)29(47)26-24(45)5-4-8-37-26)30(48)44-31(39-28(40-44)19-6-13-49-14-7-19)43(23)17-25(46)38-22-16-20(32(34,35)36)21(33)15-18(22)2/h4-6,8,15-16,45H,3,7,9-14,17H2,1-2H3,(H,38,46).
What are the key properties of N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 701.11 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-5-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 166140439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).