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

C24H20F3N2O3- — CID 58180458

IUPAC2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
SMILESCc1cc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)ccc1C(=O)[O-]
InChIInChI=1S/C24H21F3N2O3/c1-15-10-17(4-8-21(15)23(30)31)22-9-7-19(11-28-22)32-20-13-29(14-20)12-16-2-5-18(6-3-16)24(25,26)27/h2-11,20H,12-14H2,1H3,(H,30,31)/p-1
InChIKeyQZOUOAAUFZBUBI-UHFFFAOYSA-M
MW441.43 g/mol
LogP3.70
Rot. Bonds6

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

2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate (PubChem CID 58180458) has the molecular formula C24H20F3N2O3- and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate.

Molecular Properties

Compound Name2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
PubChem CID58180458
Molecular FormulaC24H20F3N2O3-
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Name2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate
SMILESCc1cc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)ccc1C(=O)[O-]
InChIInChI=1S/C24H21F3N2O3/c1-15-10-17(4-8-21(15)23(30)31)22-9-7-19(11-28-22)32-20-13-29(14-20)12-16-2-5-18(6-3-16)24(25,26)27/h2-11,20H,12-14H2,1H3,(H,30,31)/p-1
InChIKeyQZOUOAAUFZBUBI-UHFFFAOYSA-M
XLogP3.70
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The IUPAC name of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate (CID 58180458) is 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate.
What is the SMILES notation for 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The canonical SMILES for 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate is Cc1cc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)ccc1C(=O)[O-].
What is the InChIKey of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
The InChIKey is QZOUOAAUFZBUBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21F3N2O3/c1-15-10-17(4-8-21(15)23(30)31)22-9-7-19(11-28-22)32-20-13-29(14-20)12-16-2-5-18(6-3-16)24(25,26)27/h2-11,20H,12-14H2,1H3,(H,30,31)/p-1.
What are the key properties of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate?
2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate has a molecular weight of 441.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoate is sourced from PubChem (CID 58180458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).