methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate

C17H14F3N3O2 — CID 95989715

IUPACmethyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(C)=CN2C(c2ccccc2)=N1
InChIInChI=1S/C17H14F3N3O2/c1-11-8-9-13-21-16(15(24)25-2,17(18,19)20)22-14(23(13)10-11)12-6-4-3-5-7-12/h3-10H,1-2H3/t16-/m1/s1
InChIKeyXHGDWOQBXOCYDH-MRXNPFEDSA-N
MW349.31 g/mol
LogP3.05
Rot. Bonds2

About methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate

methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate (PubChem CID 95989715) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
PubChem CID95989715
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Namemethyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(C)=CN2C(c2ccccc2)=N1
InChIInChI=1S/C17H14F3N3O2/c1-11-8-9-13-21-16(15(24)25-2,17(18,19)20)22-14(23(13)10-11)12-6-4-3-5-7-12/h3-10H,1-2H3/t16-/m1/s1
InChIKeyXHGDWOQBXOCYDH-MRXNPFEDSA-N
XLogP3.05
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The IUPAC name of methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate (CID 95989715) is methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The canonical SMILES for methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(C)=CN2C(c2ccccc2)=N1.
What is the InChIKey of methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The InChIKey is XHGDWOQBXOCYDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-11-8-9-13-21-16(15(24)25-2,17(18,19)20)22-14(23(13)10-11)12-6-4-3-5-7-12/h3-10H,1-2H3/t16-/m1/s1.
What are the key properties of methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate is sourced from PubChem (CID 95989715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).