N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C27H32ClF3N8O3 — CID 172560393

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(N3CCC4(CC3)COC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H32ClF3N8O3/c1-2-20-22(36-11-7-32-8-12-36)23(41)39-25(34-24(35-39)37-9-5-26(6-10-37)15-42-16-26)38(20)14-21(40)33-19-4-3-17(13-18(19)28)27(29,30)31/h3-4,13,32H,2,5-12,14-16H2,1H3,(H,33,40)
InChIKeyIIJMNTUYFALFMP-UHFFFAOYSA-N
MW609.05 g/mol
LogP2.79
Rot. Bonds6

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 172560393) has the molecular formula C27H32ClF3N8O3 and a molecular weight of 609.05 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID172560393
Molecular FormulaC27H32ClF3N8O3
Molecular Weight609.05 g/mol
Exact Mass608.22
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(N3CCC4(CC3)COC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C27H32ClF3N8O3/c1-2-20-22(36-11-7-32-8-12-36)23(41)39-25(34-24(35-39)37-9-5-26(6-10-37)15-42-16-26)38(20)14-21(40)33-19-4-3-17(13-18(19)28)27(29,30)31/h3-4,13,32H,2,5-12,14-16H2,1H3,(H,33,40)
InChIKeyIIJMNTUYFALFMP-UHFFFAOYSA-N
XLogP2.79
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.05
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140473
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140610
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140686
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(3-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 167354300
2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140514
N-(2,4-dichlorophenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140438
tert-butyl 4-[5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140956
1-[4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 176929045
2-(11-bromo-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161954
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-10-methyl-4-morpholin-4-yl-7-oxo-8-piperazin-1-yl-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513642
2-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 175813473

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 172560393) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCNCC2)c(=O)n2nc(N3CCC4(CC3)COC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is IIJMNTUYFALFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N8O3/c1-2-20-22(36-11-7-32-8-12-36)23(41)39-25(34-24(35-39)37-9-5-26(6-10-37)15-42-16-26)38(20)14-21(40)33-19-4-3-17(13-18(19)28)27(29,30)31/h3-4,13,32H,2,5-12,14-16H2,1H3,(H,33,40).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 609.05 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 172560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).