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

C21H17ClF3N5O3 — CID 137491700

IUPAC7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C21H17ClF3N5O3/c22-12-2-1-10-5-15(28-27-14(10)6-12)16(31)26-20-7-19(8-20,9-20)18-30-29-17(32-18)11-3-13(4-11)33-21(23,24)25/h1-2,5-6,11,13H,3-4,7-9H2,(H,26,31)
InChIKeyXHRBLXKEFAKLSE-UHFFFAOYSA-N
MW479.85 g/mol
LogP4.05
Rot. Bonds5

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

7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide (PubChem CID 137491700) has the molecular formula C21H17ClF3N5O3 and a molecular weight of 479.85 g/mol. Its IUPAC name is 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide
PubChem CID137491700
Molecular FormulaC21H17ClF3N5O3
Molecular Weight479.85 g/mol
Exact Mass479.10
IUPAC Name7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C21H17ClF3N5O3/c22-12-2-1-10-5-15(28-27-14(10)6-12)16(31)26-20-7-19(8-20,9-20)18-30-29-17(32-18)11-3-13(4-11)33-21(23,24)25/h1-2,5-6,11,13H,3-4,7-9H2,(H,26,31)
InChIKeyXHRBLXKEFAKLSE-UHFFFAOYSA-N
XLogP4.05
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide (CID 137491700) is 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide is O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2nn1.
What is the InChIKey of 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide?
The InChIKey is XHRBLXKEFAKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3/c22-12-2-1-10-5-15(28-27-14(10)6-12)16(31)26-20-7-19(8-20,9-20)18-30-29-17(32-18)11-3-13(4-11)33-21(23,24)25/h1-2,5-6,11,13H,3-4,7-9H2,(H,26,31).
What are the key properties of 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide?
7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide has a molecular weight of 479.85 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]cinnoline-3-carboxamide is sourced from PubChem (CID 137491700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).