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

C21H17ClF4N4O3 — CID 167268140

IUPAC6-chloro-7-fluoro-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)c(F)cc2n1
InChIInChI=1S/C21H17ClF4N4O3/c1-10(27-19(31)16-4-3-11-8-14(22)15(23)9-17(11)28-16)2-5-18-29-30-20(32-18)12-6-13(7-12)33-21(24,25)26/h3-4,8-9,12-13H,1-2,5-7H2,(H,27,31)
InChIKeyWXAHAHYZACMNDU-UHFFFAOYSA-N
MW484.84 g/mol
LogP5.07
Rot. Bonds7

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

6-chloro-7-fluoro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide (PubChem CID 167268140) has the molecular formula C21H17ClF4N4O3 and a molecular weight of 484.84 g/mol. Its IUPAC name is 6-chloro-7-fluoro-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-7-fluoro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide
PubChem CID167268140
Molecular FormulaC21H17ClF4N4O3
Molecular Weight484.84 g/mol
Exact Mass484.09
IUPAC Name6-chloro-7-fluoro-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)c(F)cc2n1
InChIInChI=1S/C21H17ClF4N4O3/c1-10(27-19(31)16-4-3-11-8-14(22)15(23)9-17(11)28-16)2-5-18-29-30-20(32-18)12-6-13(7-12)33-21(24,25)26/h3-4,8-9,12-13H,1-2,5-7H2,(H,27,31)
InChIKeyWXAHAHYZACMNDU-UHFFFAOYSA-N
XLogP5.07
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-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-7-fluoro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide (CID 167268140) is 6-chloro-7-fluoro-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-7-fluoro-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-7-fluoro-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)c(F)cc2n1.
What is the InChIKey of 6-chloro-7-fluoro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
The InChIKey is WXAHAHYZACMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3/c1-10(27-19(31)16-4-3-11-8-14(22)15(23)9-17(11)28-16)2-5-18-29-30-20(32-18)12-6-13(7-12)33-21(24,25)26/h3-4,8-9,12-13H,1-2,5-7H2,(H,27,31).
What are the key properties of 6-chloro-7-fluoro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide?
6-chloro-7-fluoro-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 484.84 g/mol, XLogP of 5.07, 7 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-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 167268140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).