6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole

C25H33ClF3N3O6 — CID 155717190

IUPAC6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
SMILESCC.COC1CC(C(N)=O)Oc2ccc(Cl)cc21.FC(F)(F)OC1CC(c2nnc(C3CCCCO3)o2)C1
InChIInChI=1S/C12H15F3N2O3.C11H12ClNO3.C2H6/c13-12(14,15)20-8-5-7(6-8)10-16-17-11(19-10)9-3-1-2-4-18-9;1-15-9-5-10(11(13)14)16-8-3-2-6(12)4-7(8)9;1-2/h7-9H,1-6H2;2-4,9-10H,5H2,1H3,(H2,13,14);1-2H3
InChIKeyXSTPXSRFYSIETM-UHFFFAOYSA-N
MW564.00 g/mol
LogP5.78
Rot. Bonds5

About 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole

6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole (PubChem CID 155717190) has the molecular formula C25H33ClF3N3O6 and a molecular weight of 564.00 g/mol. Its IUPAC name is 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
PubChem CID155717190
Molecular FormulaC25H33ClF3N3O6
Molecular Weight564.00 g/mol
Exact Mass563.20
IUPAC Name6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
SMILESCC.COC1CC(C(N)=O)Oc2ccc(Cl)cc21.FC(F)(F)OC1CC(c2nnc(C3CCCCO3)o2)C1
InChIInChI=1S/C12H15F3N2O3.C11H12ClNO3.C2H6/c13-12(14,15)20-8-5-7(6-8)10-16-17-11(19-10)9-3-1-2-4-18-9;1-15-9-5-10(11(13)14)16-8-3-2-6(12)4-7(8)9;1-2/h7-9H,1-6H2;2-4,9-10H,5H2,1H3,(H2,13,14);1-2H3
InChIKeyXSTPXSRFYSIETM-UHFFFAOYSA-N
XLogP5.78
TPSA118.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole?
The IUPAC name of 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole (CID 155717190) is 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole.
What is the SMILES notation for 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole?
The canonical SMILES for 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole is CC.COC1CC(C(N)=O)Oc2ccc(Cl)cc21.FC(F)(F)OC1CC(c2nnc(C3CCCCO3)o2)C1.
What is the InChIKey of 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole?
The InChIKey is XSTPXSRFYSIETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3.C11H12ClNO3.C2H6/c13-12(14,15)20-8-5-7(6-8)10-16-17-11(19-10)9-3-1-2-4-18-9;1-15-9-5-10(11(13)14)16-8-3-2-6(12)4-7(8)9;1-2/h7-9H,1-6H2;2-4,9-10H,5H2,1H3,(H2,13,14);1-2H3.
What are the key properties of 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole?
6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole has a molecular weight of 564.00 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole is sourced from PubChem (CID 155717190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).