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

C21H18ClF3N4O3 — CID 166958962

IUPAC6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc2cc(Cl)ccc2n1)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C21H18ClF3N4O3/c1-11(19-28-29-20(31-19)13-9-15(10-13)32-21(23,24)25)6-7-26-18(30)17-4-2-12-8-14(22)3-5-16(12)27-17/h2-5,8,13,15H,1,6-7,9-10H2,(H,26,30)
InChIKeyZAABUCJTPAPQAD-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.89
Rot. Bonds7

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

6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide (PubChem CID 166958962) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide
PubChem CID166958962
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc2cc(Cl)ccc2n1)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C21H18ClF3N4O3/c1-11(19-28-29-20(31-19)13-9-15(10-13)32-21(23,24)25)6-7-26-18(30)17-4-2-12-8-14(22)3-5-16(12)27-17/h2-5,8,13,15H,1,6-7,9-10H2,(H,26,30)
InChIKeyZAABUCJTPAPQAD-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide (CID 166958962) is 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide is C=C(CCNC(=O)c1ccc2cc(Cl)ccc2n1)c1nnc(C2CC(OC(F)(F)F)C2)o1.
What is the InChIKey of 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide?
The InChIKey is ZAABUCJTPAPQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11(19-28-29-20(31-19)13-9-15(10-13)32-21(23,24)25)6-7-26-18(30)17-4-2-12-8-14(22)3-5-16(12)27-17/h2-5,8,13,15H,1,6-7,9-10H2,(H,26,30).
What are the key properties of 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide?
6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]quinoline-2-carboxamide is sourced from PubChem (CID 166958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).