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

C23H25F3N4O2 — CID 123255656

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

2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 123255656) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• PubChem CID: 123255656
• Molecular Formula: C23H25F3N4O2
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.19
• IUPAC Name: 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• SMILES: OC(c1cccc(-c2cc(N3CCCC3CN3CCCC3)c3nonc3c2)c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)16-6-3-5-15(11-16)17-12-19-21(28-32-27-19)20(13-17)30-10-4-7-18(30)14-29-8-1-2-9-29/h3,5-6,11-13,18,22,31H,1-2,4,7-10,14H2
• InChIKey: HIOJXNGMHMQWOC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 65.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 123255656) is 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1cccc(-c2cc(N3CCCC3CN3CCCC3)c3nonc3c2)c1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The InChIKey is HIOJXNGMHMQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)16-6-3-5-15(11-16)17-12-19-21(28-32-27-19)20(13-17)30-10-4-7-18(30)14-29-8-1-2-9-29/h3,5-6,11-13,18,22,31H,1-2,4,7-10,14H2.

What are the key properties of 2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 446.47 g/mol, XLogP of 4.55, 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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 123255656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).