ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H16ClF3N4O3 — CID 2095796

IUPACethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2N[C@@]1(C)O
InChIInChI=1S/C16H16ClF3N4O3/c1-3-27-12(25)10-11(8-4-6-9(17)7-5-8)24-14(22-15(10,2)26)21-13(23-24)16(18,19)20/h4-7,10-11,26H,3H2,1-2H3,(H,21,22,23)/t10-,11+,15+/m1/s1
InChIKeyHZMHDVJGOYRAGL-ZETOZRRWSA-N
MW404.78 g/mol
LogP2.85
Rot. Bonds3

About ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2095796) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2095796
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC Nameethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2N[C@@]1(C)O
InChIInChI=1S/C16H16ClF3N4O3/c1-3-27-12(25)10-11(8-4-6-9(17)7-5-8)24-14(22-15(10,2)26)21-13(23-24)16(18,19)20/h4-7,10-11,26H,3H2,1-2H3,(H,21,22,23)/t10-,11+,15+/m1/s1
InChIKeyHZMHDVJGOYRAGL-ZETOZRRWSA-N
XLogP2.85
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135837025
methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4687166
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090227
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883130
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653
ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135721624
(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878437
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930719

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2095796) is ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2N[C@@]1(C)O.
What is the InChIKey of ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HZMHDVJGOYRAGL-ZETOZRRWSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-3-27-12(25)10-11(8-4-6-9(17)7-5-8)24-14(22-15(10,2)26)21-13(23-24)16(18,19)20/h4-7,10-11,26H,3H2,1-2H3,(H,21,22,23)/t10-,11+,15+/m1/s1.
What are the key properties of ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 404.78 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2095796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).