tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate

C21H22ClF3N2O4 — CID 67346103

IUPACtert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H22ClF3N2O4/c1-20(2,3)31-19(28)27-10-15(11-27)30-17-9-13(22)7-8-16(17)29-12-14-5-4-6-18(26-14)21(23,24)25/h4-9,15H,10-12H2,1-3H3
InChIKeyZGOXRDLCNFQRAQ-UHFFFAOYSA-N
MW458.86 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate

tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate (PubChem CID 67346103) has the molecular formula C21H22ClF3N2O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate
PubChem CID67346103
Molecular FormulaC21H22ClF3N2O4
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Nametert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H22ClF3N2O4/c1-20(2,3)31-19(28)27-10-15(11-27)30-17-9-13(22)7-8-16(17)29-12-14-5-4-6-18(26-14)21(23,24)25/h4-9,15H,10-12H2,1-3H3
InChIKeyZGOXRDLCNFQRAQ-UHFFFAOYSA-N
XLogP5.33
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate (CID 67346103) is tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(Cl)ccc2OCc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate?
The InChIKey is ZGOXRDLCNFQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4/c1-20(2,3)31-19(28)27-10-15(11-27)30-17-9-13(22)7-8-16(17)29-12-14-5-4-6-18(26-14)21(23,24)25/h4-9,15H,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate has a molecular weight of 458.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 67346103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).