[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

C23H19F3N6O4 — CID 86267286

IUPAC[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H19F3N6O4/c1-13-11-17(32-27-8-9-28-32)15(12-19(13)34-2)22(33)31-10-7-16(31)21-29-20(30-36-21)14-5-3-4-6-18(14)35-23(24,25)26/h3-6,8-9,11-12,16H,7,10H2,1-2H3/t16-/m0/s1
InChIKeyCTKBFWJKMMLDTD-INIZCTEOSA-N
MW500.44 g/mol
LogP4.12
Rot. Bonds6

About [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (PubChem CID 86267286) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
PubChem CID86267286
Molecular FormulaC23H19F3N6O4
Molecular Weight500.44 g/mol
Exact Mass500.14
IUPAC Name[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H19F3N6O4/c1-13-11-17(32-27-8-9-28-32)15(12-19(13)34-2)22(33)31-10-7-16(31)21-29-20(30-36-21)14-5-3-4-6-18(14)35-23(24,25)26/h3-6,8-9,11-12,16H,7,10H2,1-2H3/t16-/m0/s1
InChIKeyCTKBFWJKMMLDTD-INIZCTEOSA-N
XLogP4.12
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone 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 [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (CID 86267286) is [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is COc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1C.
What is the InChIKey of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?
The InChIKey is CTKBFWJKMMLDTD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-13-11-17(32-27-8-9-28-32)15(12-19(13)34-2)22(33)31-10-7-16(31)21-29-20(30-36-21)14-5-3-4-6-18(14)35-23(24,25)26/h3-6,8-9,11-12,16H,7,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?
[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone has a molecular weight of 500.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 86267286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).