methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

C17H16F3N3O2 — CID 156828614

IUPACmethyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cc1
InChIInChI=1S/C17H16F3N3O2/c1-10-7-8-23(10)16-21-13(9-14(22-16)17(18,19)20)11-3-5-12(6-4-11)15(24)25-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAGAVUTGJXMULQY-JTQLQIEISA-N
MW351.33 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 156828614) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID156828614
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Namemethyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cc1
InChIInChI=1S/C17H16F3N3O2/c1-10-7-8-23(10)16-21-13(9-14(22-16)17(18,19)20)11-3-5-12(6-4-11)15(24)25-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyAGAVUTGJXMULQY-JTQLQIEISA-N
XLogP3.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 156828614) is methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cc1.
What is the InChIKey of methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is AGAVUTGJXMULQY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-7-8-23(10)16-21-13(9-14(22-16)17(18,19)20)11-3-5-12(6-4-11)15(24)25-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 351.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 156828614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).