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

C27H34FN5O3 — CID 166976860

IUPACN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C27H34FN5O3/c1-18(14-15-28)25(34)33(16-7-5-6-11-22-29-26(36-32-22)27(2,3)4)21-10-8-9-20(17-21)24-31-30-23(35-24)19-12-13-19/h8-10,17,19H,1,5-7,11-16H2,2-4H3
InChIKeyQJJAGRKWRLTPIV-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.96
Rot. Bonds12

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

N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide (PubChem CID 166976860) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide
PubChem CID166976860
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C27H34FN5O3/c1-18(14-15-28)25(34)33(16-7-5-6-11-22-29-26(36-32-22)27(2,3)4)21-10-8-9-20(17-21)24-31-30-23(35-24)19-12-13-19/h8-10,17,19H,1,5-7,11-16H2,2-4H3
InChIKeyQJJAGRKWRLTPIV-UHFFFAOYSA-N
XLogP5.96
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The IUPAC name of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide (CID 166976860) is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide.
What is the SMILES notation for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The canonical SMILES for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide is C=C(CCF)C(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2nnc(C3CC3)o2)c1.
What is the InChIKey of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The InChIKey is QJJAGRKWRLTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18(14-15-28)25(34)33(16-7-5-6-11-22-29-26(36-32-22)27(2,3)4)21-10-8-9-20(17-21)24-31-30-23(35-24)19-12-13-19/h8-10,17,19H,1,5-7,11-16H2,2-4H3.
What are the key properties of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide has a molecular weight of 495.60 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-N-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]-4-fluoro-2-methylidenebutanamide is sourced from PubChem (CID 166976860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).