2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone

C19H19F3N2O4 — CID 122251377

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OC
InChIInChI=1S/C19H19F3N2O4/c1-26-15-4-3-12(7-16(15)27-2)8-18(25)24-10-14(11-24)28-17-9-13(5-6-23-17)19(20,21)22/h3-7,9,14H,8,10-11H2,1-2H3
InChIKeyNRIXAOVZHRRHGW-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.95
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone (PubChem CID 122251377) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
PubChem CID122251377
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OC
InChIInChI=1S/C19H19F3N2O4/c1-26-15-4-3-12(7-16(15)27-2)8-18(25)24-10-14(11-24)28-17-9-13(5-6-23-17)19(20,21)22/h3-7,9,14H,8,10-11H2,1-2H3
InChIKeyNRIXAOVZHRRHGW-UHFFFAOYSA-N
XLogP2.95
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone (CID 122251377) is 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone is COc1ccc(CC(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone?
The InChIKey is NRIXAOVZHRRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-26-15-4-3-12(7-16(15)27-2)8-18(25)24-10-14(11-24)28-17-9-13(5-6-23-17)19(20,21)22/h3-7,9,14H,8,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone has a molecular weight of 396.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 122251377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).