2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol

C20H21F3N4O2S — CID 123940561

IUPAC2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1ccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c21-20(22,23)19(28)17-4-3-16(30-17)13-7-14-18(25-29-24-14)15(8-13)27-10-12(11-27)9-26-5-1-2-6-26/h3-4,7-8,12,19,28H,1-2,5-6,9-11H2
InChIKeyHWUYMIVVOCAEDL-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.08
Rot. Bonds5

About 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol

2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (PubChem CID 123940561) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
PubChem CID123940561
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1ccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c21-20(22,23)19(28)17-4-3-16(30-17)13-7-14-18(25-29-24-14)15(8-13)27-10-12(11-27)9-26-5-1-2-6-26/h3-4,7-8,12,19,28H,1-2,5-6,9-11H2
InChIKeyHWUYMIVVOCAEDL-UHFFFAOYSA-N
XLogP4.08
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.08
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-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (CID 123940561) is 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is OC(c1ccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The InChIKey is HWUYMIVVOCAEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c21-20(22,23)19(28)17-4-3-16(30-17)13-7-14-18(25-29-24-14)15(8-13)27-10-12(11-27)9-26-5-1-2-6-26/h3-4,7-8,12,19,28H,1-2,5-6,9-11H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
2,2,2-trifluoro-1-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol has a molecular weight of 438.48 g/mol, XLogP of 4.08, 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-[5-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 123940561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).