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

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Related Compounds

methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858
methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155385428
(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
CID 156549964
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 166719469
methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
CID 166552654
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 155402559
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052

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).