2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C22H23F3N4O2 — CID 118391517

IUPAC2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)21(30)16-5-3-4-15(8-16)17-9-18-20(27-31-26-18)19(10-17)29-12-14(13-29)11-28-6-1-2-7-28/h3-5,8-10,14,21,30H,1-2,6-7,11-13H2
InChIKeyIZUMGDHWKCQGJL-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.02
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391517) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391517
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)21(30)16-5-3-4-15(8-16)17-9-18-20(27-31-26-18)19(10-17)29-12-14(13-29)11-28-6-1-2-7-28/h3-5,8-10,14,21,30H,1-2,6-7,11-13H2
InChIKeyIZUMGDHWKCQGJL-UHFFFAOYSA-N
XLogP4.02
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol 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 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391517) is 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1cccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is IZUMGDHWKCQGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-22(24,25)21(30)16-5-3-4-15(8-16)17-9-18-20(27-31-26-18)19(10-17)29-12-14(13-29)11-28-6-1-2-7-28/h3-5,8-10,14,21,30H,1-2,6-7,11-13H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 432.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).