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

C24H21F3N2O3 — CID 58180459

IUPAC2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
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)
InChIKeyQZOUOAAUFZBUBI-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.04
Rot. Bonds6

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

2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid (PubChem CID 58180459) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
PubChem CID58180459
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
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)
InChIKeyQZOUOAAUFZBUBI-UHFFFAOYSA-N
XLogP5.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]benzoic acid?
The IUPAC name of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid (CID 58180459) is 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid 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]benzoic acid?
The InChIKey is QZOUOAAUFZBUBI-UHFFFAOYSA-N. 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).
What are the key properties of 2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
2-methyl-4-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid has a molecular weight of 442.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzoic acid is sourced from PubChem (CID 58180459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).