N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide

C23H24FN5O3 — CID 162644726

IUPACN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1ccon1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H24FN5O3/c1-2-17(30)6-4-3-5-7-18(27-23(31)19-12-13-32-29-19)21-20(14-25)26-22(28-21)15-8-10-16(24)11-9-15/h8-13,18H,2-7H2,1H3,(H,26,28)(H,27,31)/t18-/m0/s1
InChIKeyWBVDGYMKUBVIGV-SFHVURJKSA-N
MW437.48 g/mol
LogP4.48
Rot. Bonds11

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide (PubChem CID 162644726) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide
PubChem CID162644726
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1ccon1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H24FN5O3/c1-2-17(30)6-4-3-5-7-18(27-23(31)19-12-13-32-29-19)21-20(14-25)26-22(28-21)15-8-10-16(24)11-9-15/h8-13,18H,2-7H2,1H3,(H,26,28)(H,27,31)/t18-/m0/s1
InChIKeyWBVDGYMKUBVIGV-SFHVURJKSA-N
XLogP4.48
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide (CID 162644726) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)c1ccon1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WBVDGYMKUBVIGV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-2-17(30)6-4-3-5-7-18(27-23(31)19-12-13-32-29-19)21-20(14-25)26-22(28-21)15-8-10-16(24)11-9-15/h8-13,18H,2-7H2,1H3,(H,26,28)(H,27,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide?
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162644726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).