methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate

C17H14ClF3N2O2 — CID 126645358

IUPACmethyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-c3ccc(Cl)c(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C17H14ClF3N2O2/c1-25-16(24)11-8-23(9-11)12-4-2-3-10(7-12)14-6-5-13(18)15(22-14)17(19,20)21/h2-7,11H,8-9H2,1H3
InChIKeyFYTRXUYZBJETMM-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.03
Rot. Bonds3

About methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate

methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate (PubChem CID 126645358) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate
PubChem CID126645358
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Namemethyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-c3ccc(Cl)c(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C17H14ClF3N2O2/c1-25-16(24)11-8-23(9-11)12-4-2-3-10(7-12)14-6-5-13(18)15(22-14)17(19,20)21/h2-7,11H,8-9H2,1H3
InChIKeyFYTRXUYZBJETMM-UHFFFAOYSA-N
XLogP4.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-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 methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate (CID 126645358) is methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cccc(-c3ccc(Cl)c(C(F)(F)F)n3)c2)C1.
What is the InChIKey of methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate?
The InChIKey is FYTRXUYZBJETMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c1-25-16(24)11-8-23(9-11)12-4-2-3-10(7-12)14-6-5-13(18)15(22-14)17(19,20)21/h2-7,11H,8-9H2,1H3.
What are the key properties of methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate has a molecular weight of 370.76 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126645358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).