6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid

C22H26FN3O4 — CID 154683389

IUPAC6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
SMILESC=C(CCF)C(=O)N(CCCCCC(=O)O)c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C22H26FN3O4/c1-15(11-12-23)22(29)26(13-4-2-3-8-19(27)28)18-7-5-6-17(14-18)21-25-24-20(30-21)16-9-10-16/h5-7,14,16H,1-4,8-13H2,(H,27,28)
InChIKeyNYGSYJQLLVZZTN-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.51
Rot. Bonds12

About 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid

6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid (PubChem CID 154683389) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
PubChem CID154683389
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
SMILESC=C(CCF)C(=O)N(CCCCCC(=O)O)c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C22H26FN3O4/c1-15(11-12-23)22(29)26(13-4-2-3-8-19(27)28)18-7-5-6-17(14-18)21-25-24-20(30-21)16-9-10-16/h5-7,14,16H,1-4,8-13H2,(H,27,28)
InChIKeyNYGSYJQLLVZZTN-UHFFFAOYSA-N
XLogP4.51
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 166976975
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
CID 166977203
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]oxane-4-carboxamide
CID 167077753
N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 155064079
methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
CID 166976957
methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate
CID 166977055
N-[3-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)phenyl]-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoro-2-methylidenebutanamide
CID 166977342
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[4-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-2-methylidenebutanamide
CID 166976783
N-[(6Z)-6-amino-6-hydroxyiminohexyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-fluoropent-4-enamide
CID 166976720
4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 166976740
2-methylidene-N-octyl-N-phenylundecanamide
CID 54081211
4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid?
The IUPAC name of 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid (CID 154683389) is 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid.
What is the SMILES notation for 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid?
The canonical SMILES for 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid is C=C(CCF)C(=O)N(CCCCCC(=O)O)c1cccc(-c2nnc(C3CC3)o2)c1.
What is the InChIKey of 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid?
The InChIKey is NYGSYJQLLVZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-15(11-12-23)22(29)26(13-4-2-3-8-19(27)28)18-7-5-6-17(14-18)21-25-24-20(30-21)16-9-10-16/h5-7,14,16H,1-4,8-13H2,(H,27,28).
What are the key properties of 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid?
6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid has a molecular weight of 415.47 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid is sourced from PubChem (CID 154683389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).