2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol

C20H23F3N6O3 — CID 123258977

IUPAC2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol
SMILESCn1ncc(C(O)C(F)(F)F)c1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C20H23F3N6O3/c1-27-18(14(8-24-27)19(30)20(21,22)23)13-6-15-17(26-32-25-15)16(7-13)29-10-12(11-29)9-28-2-4-31-5-3-28/h6-8,12,19,30H,2-5,9-11H2,1H3
InChIKeyDJUXRGMBWRLNQM-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.99
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol

2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol (PubChem CID 123258977) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol
PubChem CID123258977
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol
SMILESCn1ncc(C(O)C(F)(F)F)c1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C20H23F3N6O3/c1-27-18(14(8-24-27)19(30)20(21,22)23)13-6-15-17(26-32-25-15)16(7-13)29-10-12(11-29)9-28-2-4-31-5-3-28/h6-8,12,19,30H,2-5,9-11H2,1H3
InChIKeyDJUXRGMBWRLNQM-UHFFFAOYSA-N
XLogP1.99
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol (CID 123258977) is 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol is Cn1ncc(C(O)C(F)(F)F)c1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol?
The InChIKey is DJUXRGMBWRLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-27-18(14(8-24-27)19(30)20(21,22)23)13-6-15-17(26-32-25-15)16(7-13)29-10-12(11-29)9-28-2-4-31-5-3-28/h6-8,12,19,30H,2-5,9-11H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol?
2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol has a molecular weight of 452.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-methyl-5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]pyrazol-4-yl]ethanol is sourced from PubChem (CID 123258977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).