7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide

C20H19ClF2N4O6 — CID 163263616

IUPAC7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide
SMILESCC(F)(F)OCCOc1nnc(C2OCC(NC(=O)c3cnc4cc(Cl)ccc4c3)CO2)o1
InChIInChI=1S/C20H19ClF2N4O6/c1-20(22,23)32-5-4-29-19-27-26-17(33-19)18-30-9-14(10-31-18)25-16(28)12-6-11-2-3-13(21)7-15(11)24-8-12/h2-3,6-8,14,18H,4-5,9-10H2,1H3,(H,25,28)
InChIKeyVHVBZVJMSPPELF-UHFFFAOYSA-N
MW484.84 g/mol
LogP3.12
Rot. Bonds8

About 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide

7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide (PubChem CID 163263616) has the molecular formula C20H19ClF2N4O6 and a molecular weight of 484.84 g/mol. Its IUPAC name is 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide
PubChem CID163263616
Molecular FormulaC20H19ClF2N4O6
Molecular Weight484.84 g/mol
Exact Mass484.10
IUPAC Name7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide
SMILESCC(F)(F)OCCOc1nnc(C2OCC(NC(=O)c3cnc4cc(Cl)ccc4c3)CO2)o1
InChIInChI=1S/C20H19ClF2N4O6/c1-20(22,23)32-5-4-29-19-27-26-17(33-19)18-30-9-14(10-31-18)25-16(28)12-6-11-2-3-13(21)7-15(11)24-8-12/h2-3,6-8,14,18H,4-5,9-10H2,1H3,(H,25,28)
InChIKeyVHVBZVJMSPPELF-UHFFFAOYSA-N
XLogP3.12
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide (CID 163263616) is 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide is CC(F)(F)OCCOc1nnc(C2OCC(NC(=O)c3cnc4cc(Cl)ccc4c3)CO2)o1.
What is the InChIKey of 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide?
The InChIKey is VHVBZVJMSPPELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O6/c1-20(22,23)32-5-4-29-19-27-26-17(33-19)18-30-9-14(10-31-18)25-16(28)12-6-11-2-3-13(21)7-15(11)24-8-12/h2-3,6-8,14,18H,4-5,9-10H2,1H3,(H,25,28).
What are the key properties of 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide?
7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide has a molecular weight of 484.84 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).