methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C16H17F3N4O4 — CID 2470216

IUPACmethyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2[C@@]1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)/t10-,11+,15+/m1/s1
InChIKeyZNHMNFRZOKUDJY-ZETOZRRWSA-N
MW386.33 g/mol
LogP1.93
Rot. Bonds3

About methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 2470216) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID2470216
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namemethyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2[C@@]1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)/t10-,11+,15+/m1/s1
InChIKeyZNHMNFRZOKUDJY-ZETOZRRWSA-N
XLogP1.93
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 3875506
7-(4-methoxyphenyl)-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502189
7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502192
2-cyclohexyl-7-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502195
Ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3925908
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 5-hydroxy-7-(4-methoxyphenyl)-5-tri-fluoromethyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]-pyrimidine-6-carboxylate
CID 135405839
(3R)-3-[1-(4-methoxyphenyl)ethylamino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 118472607
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 118476132
3-[1-(4-methoxyphenyl)ethylamino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 123892970
methyl (5R,6R,7S)-5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2404382
2-methoxyethyl (5R,6S,7R)-7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2421704

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 2470216) is methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2[C@@]1(C)O.
What is the InChIKey of methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The InChIKey is ZNHMNFRZOKUDJY-ZETOZRRWSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)/t10-,11+,15+/m1/s1.
What are the key properties of methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S,7R)-5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2470216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).