N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide

C22H28FN3O3 — CID 154683890

IUPACN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(OC)c1
InChIInChI=1S/C22H28FN3O3/c1-16(12-13-23)22(27)26(18-7-6-8-19(15-18)28-2)14-5-3-4-9-20-24-21(25-29-20)17-10-11-17/h6-8,15,17H,1,3-5,9-14H2,2H3
InChIKeyKQPOANUEKVGVJN-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.62
Rot. Bonds12

About N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide (PubChem CID 154683890) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
PubChem CID154683890
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(OC)c1
InChIInChI=1S/C22H28FN3O3/c1-16(12-13-23)22(27)26(18-7-6-8-19(15-18)28-2)14-5-3-4-9-20-24-21(25-29-20)17-10-11-17/h6-8,15,17H,1,3-5,9-14H2,2H3
InChIKeyKQPOANUEKVGVJN-UHFFFAOYSA-N
XLogP4.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide?
The IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide (CID 154683890) is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide.
What is the SMILES notation for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide?
The canonical SMILES for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide is C=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(OC)c1.
What is the InChIKey of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide?
The InChIKey is KQPOANUEKVGVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-16(12-13-23)22(27)26(18-7-6-8-19(15-18)28-2)14-5-3-4-9-20-24-21(25-29-20)17-10-11-17/h6-8,15,17H,1,3-5,9-14H2,2H3.
What are the key properties of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide?
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide has a molecular weight of 401.48 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide is sourced from PubChem (CID 154683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).