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

C21H17F3N4O3 — CID 142528165

IUPACN-[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)c1ccc2ccccc2n1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-13-7-12(8-13)17-27-28-18(30-17)19-9-20(19,10-19)26-16(29)15-6-5-11-3-1-2-4-14(11)25-15/h1-6,12-13H,7-10H2,(H,26,29)
InChIKeyGRATVTFXZOSTQK-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.61
Rot. Bonds5

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

N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide (PubChem CID 142528165) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide
PubChem CID142528165
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[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)c1ccc2ccccc2n1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-13-7-12(8-13)17-27-28-18(30-17)19-9-20(19,10-19)26-16(29)15-6-5-11-3-1-2-4-14(11)25-15/h1-6,12-13H,7-10H2,(H,26,29)
InChIKeyGRATVTFXZOSTQK-UHFFFAOYSA-N
XLogP3.61
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide (CID 142528165) is 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 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 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)c1ccc2ccccc2n1.
What is the InChIKey of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide?
The InChIKey is GRATVTFXZOSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)31-13-7-12(8-13)17-27-28-18(30-17)19-9-20(19,10-19)26-16(29)15-6-5-11-3-1-2-4-14(11)25-15/h1-6,12-13H,7-10H2,(H,26,29).
What are the key properties of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]quinoline-2-carboxamide?
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 430.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142528165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).