6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

C22H18BrF3N4O3 — CID 137491694

IUPAC6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C22H18BrF3N4O3/c23-13-2-4-15-11(5-13)1-3-16(27-15)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-6-14(7-12)33-22(24,25)26/h1-5,12,14H,6-10H2,(H,28,31)
InChIKeySVPHSRJDNNJSKH-UHFFFAOYSA-N
MW523.31 g/mol
LogP4.77
Rot. Bonds5

About 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (PubChem CID 137491694) has the molecular formula C22H18BrF3N4O3 and a molecular weight of 523.31 g/mol. Its IUPAC name is 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
PubChem CID137491694
Molecular FormulaC22H18BrF3N4O3
Molecular Weight523.31 g/mol
Exact Mass522.05
IUPAC Name6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C22H18BrF3N4O3/c23-13-2-4-15-11(5-13)1-3-16(27-15)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-6-14(7-12)33-22(24,25)26/h1-5,12,14H,6-10H2,(H,28,31)
InChIKeySVPHSRJDNNJSKH-UHFFFAOYSA-N
XLogP4.77
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The IUPAC name of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (CID 137491694) is 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The canonical SMILES for 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ccc2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The InChIKey is SVPHSRJDNNJSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O3/c23-13-2-4-15-11(5-13)1-3-16(27-15)17(31)28-21-8-20(9-21,10-21)19-30-29-18(32-19)12-6-14(7-12)33-22(24,25)26/h1-5,12,14H,6-10H2,(H,28,31).
What are the key properties of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide has a molecular weight of 523.31 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is sourced from PubChem (CID 137491694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).