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

C24H24F5N5O5 — CID 68973144

IUPAC2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F2N5O3.C2HF3O2/c23-17-3-1-4-18(24)19(17)20(30)26-16-7-5-15(6-8-16)21-27-28-22(32-21)25-9-2-10-29-11-13-31-14-12-29;3-2(4,5)1(6)7/h1,3-8H,2,9-14H2,(H,25,28)(H,26,30);(H,6,7)
InChIKeyYHRUHVWOVLESLV-UHFFFAOYSA-N
MW557.48 g/mol
LogP4.03
Rot. Bonds8

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

2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68973144) has the molecular formula C24H24F5N5O5 and a molecular weight of 557.48 g/mol. Its IUPAC name is 2,6-difluoro-N-[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-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID68973144
Molecular FormulaC24H24F5N5O5
Molecular Weight557.48 g/mol
Exact Mass557.17
IUPAC Name2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F2N5O3.C2HF3O2/c23-17-3-1-4-18(24)19(17)20(30)26-16-7-5-15(6-8-16)21-27-28-22(32-21)25-9-2-10-29-11-13-31-14-12-29;3-2(4,5)1(6)7/h1,3-8H,2,9-14H2,(H,25,28)(H,26,30);(H,6,7)
InChIKeyYHRUHVWOVLESLV-UHFFFAOYSA-N
XLogP4.03
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2,6-difluoro-N-[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-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 68973144) is 2,6-difluoro-N-[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-[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-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHRUHVWOVLESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3.C2HF3O2/c23-17-3-1-4-18(24)19(17)20(30)26-16-7-5-15(6-8-16)21-27-28-22(32-21)25-9-2-10-29-11-13-31-14-12-29;3-2(4,5)1(6)7/h1,3-8H,2,9-14H2,(H,25,28)(H,26,30);(H,6,7).
What are the key properties of 2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68973144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).