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

C16H17F3N4O4 — CID 2404382

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)n2nc(C(F)(F)F)nc2N[C@]1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22)/t10-,11+,15+/m0/s1
InChIKeyRCWWWXJEMMRNLB-FIXISWKDSA-N
MW386.33 g/mol
LogP1.82
Rot. Bonds3

About 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

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 (PubChem CID 2404382) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID2404382
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)n2nc(C(F)(F)F)nc2N[C@]1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22)/t10-,11+,15+/m0/s1
InChIKeyRCWWWXJEMMRNLB-FIXISWKDSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
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
9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4448640
2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5037637
9-(2-Methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5098622
methyl (5S,6R,7R)-5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135550125
2-methoxyethyl (5S,6R,7R)-7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135550126
methyl (5S,6S,7R)-5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135550127
2-methoxyethyl (5S,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 135550128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)n2nc(C(F)(F)F)nc2N[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is RCWWWXJEMMRNLB-FIXISWKDSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22)/t10-,11+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2404382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).