6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide

C21H16BrF3N4O3 — CID 142528133

IUPAC6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide
SMILESO=C(NC12CC1(c1nnc(C3CC(OC(F)(F)F)C3)o1)C2)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C21H16BrF3N4O3/c22-12-2-4-14-10(5-12)1-3-15(26-14)16(30)27-20-8-19(20,9-20)18-29-28-17(31-18)11-6-13(7-11)32-21(23,24)25/h1-5,11,13H,6-9H2,(H,27,30)
InChIKeyLIBPSEKVAQBJEP-UHFFFAOYSA-N
MW509.28 g/mol
LogP4.38
Rot. Bonds5

About 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide

6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide (PubChem CID 142528133) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide
PubChem CID142528133
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide
SMILESO=C(NC12CC1(c1nnc(C3CC(OC(F)(F)F)C3)o1)C2)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C21H16BrF3N4O3/c22-12-2-4-14-10(5-12)1-3-15(26-14)16(30)27-20-8-19(20,9-20)18-29-28-17(31-18)11-6-13(7-11)32-21(23,24)25/h1-5,11,13H,6-9H2,(H,27,30)
InChIKeyLIBPSEKVAQBJEP-UHFFFAOYSA-N
XLogP4.38
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.28
LogP ≤ 54.38
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[1.1.0]butanyl]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[1.1.0]butanyl]quinoline-2-carboxamide?
The IUPAC name of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide (CID 142528133) is 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]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[1.1.0]butanyl]quinoline-2-carboxamide?
The canonical SMILES for 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide is O=C(NC12CC1(c1nnc(C3CC(OC(F)(F)F)C3)o1)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[1.1.0]butanyl]quinoline-2-carboxamide?
The InChIKey is LIBPSEKVAQBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c22-12-2-4-14-10(5-12)1-3-15(26-14)16(30)27-20-8-19(20,9-20)18-29-28-17(31-18)11-6-13(7-11)32-21(23,24)25/h1-5,11,13H,6-9H2,(H,27,30).
What are the key properties of 6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide?
6-bromo-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide has a molecular weight of 509.28 g/mol, XLogP of 4.38, 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[1.1.0]butanyl]quinoline-2-carboxamide is sourced from PubChem (CID 142528133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).