methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate

C25H23F3N2O3 — CID 58180480

IUPACmethyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)cc1C
InChIInChI=1S/C25H23F3N2O3/c1-16-11-18(5-9-22(16)24(31)32-2)23-10-8-20(12-29-23)33-21-14-30(15-21)13-17-3-6-19(7-4-17)25(26,27)28/h3-12,21H,13-15H2,1-2H3
InChIKeyAUWJWRNMYFPLOO-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate

methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate (PubChem CID 58180480) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
PubChem CID58180480
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Namemethyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)cc1C
InChIInChI=1S/C25H23F3N2O3/c1-16-11-18(5-9-22(16)24(31)32-2)23-10-8-20(12-29-23)33-21-14-30(15-21)13-17-3-6-19(7-4-17)25(26,27)28/h3-12,21H,13-15H2,1-2H3
InChIKeyAUWJWRNMYFPLOO-UHFFFAOYSA-N
XLogP5.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate (CID 58180480) is methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The InChIKey is AUWJWRNMYFPLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-11-18(5-9-22(16)24(31)32-2)23-10-8-20(12-29-23)33-21-14-30(15-21)13-17-3-6-19(7-4-17)25(26,27)28/h3-12,21H,13-15H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate has a molecular weight of 456.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate is sourced from PubChem (CID 58180480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).