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

C21H18F3N5O3 — CID 137491681

IUPACN-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ncc2ccccc2n1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)32-13-5-12(6-13)17-28-29-18(31-17)19-8-20(9-19,10-19)27-16(30)15-25-7-11-3-1-2-4-14(11)26-15/h1-4,7,12-13H,5-6,8-10H2,(H,27,30)
InChIKeyBMTUUTQCQHSPCL-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.40
Rot. Bonds5

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

N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide (PubChem CID 137491681) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide
PubChem CID137491681
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ncc2ccccc2n1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)32-13-5-12(6-13)17-28-29-18(31-17)19-8-20(9-19,10-19)27-16(30)15-25-7-11-3-1-2-4-14(11)26-15/h1-4,7,12-13H,5-6,8-10H2,(H,27,30)
InChIKeyBMTUUTQCQHSPCL-UHFFFAOYSA-N
XLogP3.40
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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[1.1.1]pentanyl]quinazoline-2-carboxamide?
The IUPAC name of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide (CID 137491681) is N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide.
What is the SMILES notation for N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide?
The canonical SMILES for N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide is O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ncc2ccccc2n1.
What is the InChIKey of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide?
The InChIKey is BMTUUTQCQHSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-21(23,24)32-13-5-12(6-13)17-28-29-18(31-17)19-8-20(9-19,10-19)27-16(30)15-25-7-11-3-1-2-4-14(11)26-15/h1-4,7,12-13H,5-6,8-10H2,(H,27,30).
What are the key properties of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide?
N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinazoline-2-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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[1.1.1]pentanyl]quinazoline-2-carboxamide is sourced from PubChem (CID 137491681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).