(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C22H25F3N2O5 — CID 122247512

IUPAC(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc(OCC)c1OCC
InChIInChI=1S/C22H25F3N2O5/c1-4-29-17-9-14(10-18(30-5-2)20(17)31-6-3)21(28)27-12-16(13-27)32-19-8-7-15(11-26-19)22(23,24)25/h7-11,16H,4-6,12-13H2,1-3H3
InChIKeyKBMKCCWNVYCQJV-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.20
Rot. Bonds9

About (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122247512) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122247512
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc(OCC)c1OCC
InChIInChI=1S/C22H25F3N2O5/c1-4-29-17-9-14(10-18(30-5-2)20(17)31-6-3)21(28)27-12-16(13-27)32-19-8-7-15(11-26-19)22(23,24)25/h7-11,16H,4-6,12-13H2,1-3H3
InChIKeyKBMKCCWNVYCQJV-UHFFFAOYSA-N
XLogP4.20
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone with MolForge

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Related Compounds

thiophen-3-yl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247644
(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251318
(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247534
(4-methylthiophen-2-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247666
(2-ethylsulfanylphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247611
1-ethyl-7-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]-1,8-naphthyridin-4-one
CID 122247626
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 122259783
3,3-diphenyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122247581
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(4-ethoxyphenyl)methanone
CID 122248298
(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122247512) is (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is CCOc1cc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc(OCC)c1OCC.
What is the InChIKey of (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is KBMKCCWNVYCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5/c1-4-29-17-9-14(10-18(30-5-2)20(17)31-6-3)21(28)27-12-16(13-27)32-19-8-7-15(11-26-19)22(23,24)25/h7-11,16H,4-6,12-13H2,1-3H3.
What are the key properties of (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 454.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).