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

C23H25F3N4O2 — CID 73389159

IUPAC2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)16-5-3-4-15(12-16)17-13-19-21(28-32-27-19)20(14-17)30-10-6-18(7-11-30)29-8-1-2-9-29/h3-5,12-14,18,22,31H,1-2,6-11H2
InChIKeyCTKOEULANBZLQK-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.55
Rot. Bonds4

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

2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 73389159) 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-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID73389159
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)16-5-3-4-15(12-16)17-13-19-21(28-32-27-19)20(14-17)30-10-6-18(7-11-30)29-8-1-2-9-29/h3-5,12-14,18,22,31H,1-2,6-11H2
InChIKeyCTKOEULANBZLQK-UHFFFAOYSA-N
XLogP4.55
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 73389159) is 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1cccc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is CTKOEULANBZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)16-5-3-4-15(12-16)17-13-19-21(28-32-27-19)20(14-17)30-10-6-18(7-11-30)29-8-1-2-9-29/h3-5,12-14,18,22,31H,1-2,6-11H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 446.47 g/mol, XLogP of 4.55, 4 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-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 73389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).