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

C21H22F3N5O2 — CID 123238966

IUPAC2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
SMILESOC(c1ccnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)20(30)14-3-4-25-16(7-14)15-8-17-19(27-31-26-17)18(9-15)29-11-13(12-29)10-28-5-1-2-6-28/h3-4,7-9,13,20,30H,1-2,5-6,10-12H2
InChIKeyZWBOBNVISGEHHA-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.41
Rot. Bonds5

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

2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol (PubChem CID 123238966) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
PubChem CID123238966
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
SMILESOC(c1ccnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)20(30)14-3-4-25-16(7-14)15-8-17-19(27-31-26-17)18(9-15)29-11-13(12-29)10-28-5-1-2-6-28/h3-4,7-9,13,20,30H,1-2,5-6,10-12H2
InChIKeyZWBOBNVISGEHHA-UHFFFAOYSA-N
XLogP3.41
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol (CID 123238966) is 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol is OC(c1ccnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The InChIKey is ZWBOBNVISGEHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)20(30)14-3-4-25-16(7-14)15-8-17-19(27-31-26-17)18(9-15)29-11-13(12-29)10-28-5-1-2-6-28/h3-4,7-9,13,20,30H,1-2,5-6,10-12H2.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol has a molecular weight of 433.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol is sourced from PubChem (CID 123238966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).