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

C22H18F2N6O4 — CID 86267287

IUPAC[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3OC)no2)c(-n2nccn2)cc1F
InChIInChI=1S/C22H18F2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)21-27-20(28-34-21)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1
InChIKeyQUGFWCRVJYFFFS-INIZCTEOSA-N
MW468.42 g/mol
LogP3.20
Rot. Bonds6

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

[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86267287) has the molecular formula C22H18F2N6O4 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID86267287
Molecular FormulaC22H18F2N6O4
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3OC)no2)c(-n2nccn2)cc1F
InChIInChI=1S/C22H18F2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)21-27-20(28-34-21)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1
InChIKeyQUGFWCRVJYFFFS-INIZCTEOSA-N
XLogP3.20
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 86267287) is [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3OC)no2)c(-n2nccn2)cc1F.
What is the InChIKey of [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QUGFWCRVJYFFFS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18F2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)21-27-20(28-34-21)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 468.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86267287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).