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

C16H10ClF4N3O2 — CID 40560513

IUPACmethyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(Cl)=CN2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C16H10ClF4N3O2/c1-26-14(25)15(16(19,20)21)22-12-7-4-10(17)8-24(12)13(23-15)9-2-5-11(18)6-3-9/h2-8H,1H3/t15-/m1/s1
InChIKeyIIBMLNHIGHWPFU-OAHLLOKOSA-N
MW387.72 g/mol
LogP3.37
Rot. Bonds2

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

methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate (PubChem CID 40560513) has the molecular formula C16H10ClF4N3O2 and a molecular weight of 387.72 g/mol. Its IUPAC name is methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
PubChem CID40560513
Molecular FormulaC16H10ClF4N3O2
Molecular Weight387.72 g/mol
Exact Mass387.04
IUPAC Namemethyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(Cl)=CN2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C16H10ClF4N3O2/c1-26-14(25)15(16(19,20)21)22-12-7-4-10(17)8-24(12)13(23-15)9-2-5-11(18)6-3-9/h2-8H,1H3/t15-/m1/s1
InChIKeyIIBMLNHIGHWPFU-OAHLLOKOSA-N
XLogP3.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The IUPAC name of methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate (CID 40560513) is methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The canonical SMILES for methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(Cl)=CN2C(c2ccc(F)cc2)=N1.
What is the InChIKey of methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
The InChIKey is IIBMLNHIGHWPFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2/c1-26-14(25)15(16(19,20)21)22-12-7-4-10(17)8-24(12)13(23-15)9-2-5-11(18)6-3-9/h2-8H,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate?
methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate has a molecular weight of 387.72 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-chloro-4-(4-fluorophenyl)-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate is sourced from PubChem (CID 40560513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).