[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone

C22H21F3N4O3 — CID 56598127

IUPAC[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone
SMILESCN(C)Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1
InChIInChI=1S/C22H21F3N4O3/c1-28(2)11-14-3-9-17(10-4-14)31-18-12-29(13-18)21(30)20-27-26-19(32-20)15-5-7-16(8-6-15)22(23,24)25/h3-10,18H,11-13H2,1-2H3
InChIKeyWOUQQYBMBFQJKM-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.72
Rot. Bonds6

About [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone

[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 56598127) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone
PubChem CID56598127
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone
SMILESCN(C)Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1
InChIInChI=1S/C22H21F3N4O3/c1-28(2)11-14-3-9-17(10-4-14)31-18-12-29(13-18)21(30)20-27-26-19(32-20)15-5-7-16(8-6-15)22(23,24)25/h3-10,18H,11-13H2,1-2H3
InChIKeyWOUQQYBMBFQJKM-UHFFFAOYSA-N
XLogP3.72
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone (CID 56598127) is [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone is CN(C)Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1.
What is the InChIKey of [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is WOUQQYBMBFQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-28(2)11-14-3-9-17(10-4-14)31-18-12-29(13-18)21(30)20-27-26-19(32-20)15-5-7-16(8-6-15)22(23,24)25/h3-10,18H,11-13H2,1-2H3.
What are the key properties of [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone?
[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 56598127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).