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

C28H34F3N7O3 — CID 175813473

IUPAC2-[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
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(C3=CC[C@H](OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C28H34F3N7O3/c1-4-22-24(36-13-11-32-12-14-36)26(40)38-27(34-25(35-38)18-5-8-20(41-3)9-6-18)37(22)16-23(39)33-21-10-7-19(15-17(21)2)28(29,30)31/h5,7,10,15,20,32H,4,6,8-9,11-14,16H2,1-3H3,(H,33,39)/t20-/m0/s1
InChIKeyCIWANYPZTBYPKC-FQEVSTJZSA-N
MW573.62 g/mol
LogP3.41
Rot. Bonds7

About 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

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 (PubChem CID 175813473) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175813473
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Name2-[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
SMILESCCc1c(N2CCNCC2)c(=O)n2nc(C3=CC[C@H](OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C28H34F3N7O3/c1-4-22-24(36-13-11-32-12-14-36)26(40)38-27(34-25(35-38)18-5-8-20(41-3)9-6-18)37(22)16-23(39)33-21-10-7-19(15-17(21)2)28(29,30)31/h5,7,10,15,20,32H,4,6,8-9,11-14,16H2,1-3H3,(H,33,39)/t20-/m0/s1
InChIKeyCIWANYPZTBYPKC-FQEVSTJZSA-N
XLogP3.41
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813664
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
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
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
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177182022
tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176907294
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-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166140670
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
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCNCC2)c(=O)n2nc(C3=CC[C@H](OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 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?
The InChIKey is CIWANYPZTBYPKC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-4-22-24(36-13-11-32-12-14-36)26(40)38-27(34-25(35-38)18-5-8-20(41-3)9-6-18)37(22)16-23(39)33-21-10-7-19(15-17(21)2)28(29,30)31/h5,7,10,15,20,32H,4,6,8-9,11-14,16H2,1-3H3,(H,33,39)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175813473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).