N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide

C29H29FN4O4 — CID 56948129

IUPACN-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
SMILESO=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCc3cccc(F)n3)cc2)o1
InChIInChI=1S/C29H29FN4O4/c30-26-14-8-12-23(32-26)20-37-24-17-15-22(16-18-24)29-34-33-27(38-29)19-31-28(36)25(35)13-7-2-1-4-9-21-10-5-3-6-11-21/h3,5-6,8,10-12,14-18H,1-2,4,7,9,13,19-20H2,(H,31,36)
InChIKeyOPGQRVLKPSLADX-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.23
Rot. Bonds14

About N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide

N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide (PubChem CID 56948129) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide.

Molecular Properties

Compound NameN-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
PubChem CID56948129
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC NameN-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
SMILESO=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCc3cccc(F)n3)cc2)o1
InChIInChI=1S/C29H29FN4O4/c30-26-14-8-12-23(32-26)20-37-24-17-15-22(16-18-24)29-34-33-27(38-29)19-31-28(36)25(35)13-7-2-1-4-9-21-10-5-3-6-11-21/h3,5-6,8,10-12,14-18H,1-2,4,7,9,13,19-20H2,(H,31,36)
InChIKeyOPGQRVLKPSLADX-UHFFFAOYSA-N
XLogP5.23
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The IUPAC name of N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide (CID 56948129) is N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide.
What is the SMILES notation for N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The canonical SMILES for N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide is O=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCc3cccc(F)n3)cc2)o1.
What is the InChIKey of N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The InChIKey is OPGQRVLKPSLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c30-26-14-8-12-23(32-26)20-37-24-17-15-22(16-18-24)29-34-33-27(38-29)19-31-28(36)25(35)13-7-2-1-4-9-21-10-5-3-6-11-21/h3,5-6,8,10-12,14-18H,1-2,4,7,9,13,19-20H2,(H,31,36).
What are the key properties of N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide has a molecular weight of 516.57 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide is sourced from PubChem (CID 56948129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).