6-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

C22H17ClF4N4O3 — CID 137491689

IUPAC6-chloro-7-fluoro-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(Cl)c(F)cc2n1
InChIInChI=1S/C22H17ClF4N4O3/c23-13-5-10-1-2-15(28-16(10)6-14(13)24)17(32)29-21-7-20(8-21,9-21)19-31-30-18(33-19)11-3-12(4-11)34-22(25,26)27/h1-2,5-6,11-12H,3-4,7-9H2,(H,29,32)
InChIKeyIUBJCSNEKCOKRH-UHFFFAOYSA-N
MW496.85 g/mol
LogP4.80
Rot. Bonds5

About 6-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

6-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (PubChem CID 137491689) has the molecular formula C22H17ClF4N4O3 and a molecular weight of 496.85 g/mol. Its IUPAC name is 6-chloro-7-fluoro-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-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
PubChem CID137491689
Molecular FormulaC22H17ClF4N4O3
Molecular Weight496.85 g/mol
Exact Mass496.09
IUPAC Name6-chloro-7-fluoro-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(Cl)c(F)cc2n1
InChIInChI=1S/C22H17ClF4N4O3/c23-13-5-10-1-2-15(28-16(10)6-14(13)24)17(32)29-21-7-20(8-21,9-21)19-31-30-18(33-19)11-3-12(4-11)34-22(25,26)27/h1-2,5-6,11-12H,3-4,7-9H2,(H,29,32)
InChIKeyIUBJCSNEKCOKRH-UHFFFAOYSA-N
XLogP4.80
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-7-fluoro-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-chloro-7-fluoro-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-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (CID 137491689) is 6-chloro-7-fluoro-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-chloro-7-fluoro-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-chloro-7-fluoro-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(Cl)c(F)cc2n1.
What is the InChIKey of 6-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
The InChIKey is IUBJCSNEKCOKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O3/c23-13-5-10-1-2-15(28-16(10)6-14(13)24)17(32)29-21-7-20(8-21,9-21)19-31-30-18(33-19)11-3-12(4-11)34-22(25,26)27/h1-2,5-6,11-12H,3-4,7-9H2,(H,29,32).
What are the key properties of 6-chloro-7-fluoro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?
6-chloro-7-fluoro-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 496.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-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 137491689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).