2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C25H26F5N5O6 — CID 68973386

IUPAC2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2c(F)cccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25F2N5O4.C2HF3O2/c1-32-19-14-15(27-21(31)20-17(24)4-2-5-18(20)25)6-7-16(19)22-28-29-23(34-22)26-8-3-9-30-10-12-33-13-11-30;3-2(4,5)1(6)7/h2,4-7,14H,3,8-13H2,1H3,(H,26,29)(H,27,31);(H,6,7)
InChIKeyJKZHCXCHLCGZHH-UHFFFAOYSA-N
MW587.50 g/mol
LogP4.04
Rot. Bonds9

About 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68973386) has the molecular formula C25H26F5N5O6 and a molecular weight of 587.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID68973386
Molecular FormulaC25H26F5N5O6
Molecular Weight587.50 g/mol
Exact Mass587.18
IUPAC Name2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2c(F)cccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25F2N5O4.C2HF3O2/c1-32-19-14-15(27-21(31)20-17(24)4-2-5-18(20)25)6-7-16(19)22-28-29-23(34-22)26-8-3-9-30-10-12-33-13-11-30;3-2(4,5)1(6)7/h2,4-7,14H,3,8-13H2,1H3,(H,26,29)(H,27,31);(H,6,7)
InChIKeyJKZHCXCHLCGZHH-UHFFFAOYSA-N
XLogP4.04
TPSA139.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 68973386) is 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)c2c(F)cccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JKZHCXCHLCGZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4.C2HF3O2/c1-32-19-14-15(27-21(31)20-17(24)4-2-5-18(20)25)6-7-16(19)22-28-29-23(34-22)26-8-3-9-30-10-12-33-13-11-30;3-2(4,5)1(6)7/h2,4-7,14H,3,8-13H2,1H3,(H,26,29)(H,27,31);(H,6,7).
What are the key properties of 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68973386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).