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

C23H23F3N4O2 — CID 123169008

IUPAC2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESC=C(C1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1)N1CCCC1
InChIInChI=1S/C23H23F3N4O2/c1-14(29-7-2-3-8-29)18-12-30(13-18)20-11-17(10-19-21(20)28-32-27-19)15-5-4-6-16(9-15)22(31)23(24,25)26/h4-6,9-11,18,22,31H,1-3,7-8,12-13H2
InChIKeyJYYKNNQFCCXUKC-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.53
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 123169008) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID123169008
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESC=C(C1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1)N1CCCC1
InChIInChI=1S/C23H23F3N4O2/c1-14(29-7-2-3-8-29)18-12-30(13-18)20-11-17(10-19-21(20)28-32-27-19)15-5-4-6-16(9-15)22(31)23(24,25)26/h4-6,9-11,18,22,31H,1-3,7-8,12-13H2
InChIKeyJYYKNNQFCCXUKC-UHFFFAOYSA-N
XLogP4.53
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.53
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-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 123169008) is 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)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-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is C=C(C1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1)N1CCCC1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is JYYKNNQFCCXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14(29-7-2-3-8-29)18-12-30(13-18)20-11-17(10-19-21(20)28-32-27-19)15-5-4-6-16(9-15)22(31)23(24,25)26/h4-6,9-11,18,22,31H,1-3,7-8,12-13H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[3-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 444.46 g/mol, XLogP of 4.53, 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-(1-pyrrolidin-1-ylethenyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 123169008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).