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

C21H23F3N4O2S — CID 123150129

IUPAC2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1cc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)20(29)18-11-14(12-31-18)13-9-16-19(26-30-25-16)17(10-13)28-7-3-15(4-8-28)27-5-1-2-6-27/h9-12,15,20,29H,1-8H2
InChIKeyIAKSNOYLWKCLPZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.61
Rot. Bonds4

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

2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (PubChem CID 123150129) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
PubChem CID123150129
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1cc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)20(29)18-11-14(12-31-18)13-9-16-19(26-30-25-16)17(10-13)28-7-3-15(4-8-28)27-5-1-2-6-27/h9-12,15,20,29H,1-8H2
InChIKeyIAKSNOYLWKCLPZ-UHFFFAOYSA-N
XLogP4.61
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.61
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-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (CID 123150129) is 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is OC(c1cc(-c2cc(N3CCC(N4CCCC4)CC3)c3nonc3c2)cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The InChIKey is IAKSNOYLWKCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c22-21(23,24)20(29)18-11-14(12-31-18)13-9-16-19(26-30-25-16)17(10-13)28-7-3-15(4-8-28)27-5-1-2-6-27/h9-12,15,20,29H,1-8H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol has a molecular weight of 452.50 g/mol, XLogP of 4.61, 4 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-[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 123150129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).