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

C20H21F3N2O4 — CID 122251318

IUPAC(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OCC
InChIInChI=1S/C20H21F3N2O4/c1-3-27-16-6-5-13(9-17(16)28-4-2)19(26)25-11-15(12-25)29-18-10-14(7-8-24-18)20(21,22)23/h5-10,15H,3-4,11-12H2,1-2H3
InChIKeyHDRQZYSADNNMTF-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.80
Rot. Bonds7

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

(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251318) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251318
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OCC
InChIInChI=1S/C20H21F3N2O4/c1-3-27-16-6-5-13(9-17(16)28-4-2)19(26)25-11-15(12-25)29-18-10-14(7-8-24-18)20(21,22)23/h5-10,15H,3-4,11-12H2,1-2H3
InChIKeyHDRQZYSADNNMTF-UHFFFAOYSA-N
XLogP3.80
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303
[4-(dimethylamino)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251458
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251486
ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate
CID 122251292
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
CID 122251461
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430
(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247512
(2,4-dimethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251313
(1-methyltriazol-4-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251475
[2-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251550
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251377

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251318) is (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is CCOc1ccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is HDRQZYSADNNMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-3-27-16-6-5-13(9-17(16)28-4-2)19(26)25-11-15(12-25)29-18-10-14(7-8-24-18)20(21,22)23/h5-10,15H,3-4,11-12H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 410.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).