6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide

C21H18ClF3N4O3 — CID 167268965

IUPAC6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N4O3/c1-11(26-19(30)17-5-3-12-8-14(22)4-6-16(12)27-17)2-7-18-28-29-20(31-18)13-9-15(10-13)32-21(23,24)25/h3-6,8,13,15H,1-2,7,9-10H2,(H,26,30)
InChIKeyUBMHWCQVYIHKOD-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.93
Rot. Bonds7

About 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide

6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide (PubChem CID 167268965) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide
PubChem CID167268965
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N4O3/c1-11(26-19(30)17-5-3-12-8-14(22)4-6-16(12)27-17)2-7-18-28-29-20(31-18)13-9-15(10-13)32-21(23,24)25/h3-6,8,13,15H,1-2,7,9-10H2,(H,26,30)
InChIKeyUBMHWCQVYIHKOD-UHFFFAOYSA-N
XLogP4.93
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide (CID 167268965) is 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide is C=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
The InChIKey is UBMHWCQVYIHKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11(26-19(30)17-5-3-12-8-14(22)4-6-16(12)27-17)2-7-18-28-29-20(31-18)13-9-15(10-13)32-21(23,24)25/h3-6,8,13,15H,1-2,7,9-10H2,(H,26,30).
What are the key properties of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 167268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).