N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

C32H24F2N5O2+ — CID 71627385

IUPACN-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESO=C(N[C@@H](C[n+]1cc[nH]c1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/p+1/t29-/m0/s1
InChIKeyYTJXXDVLDUKYHV-LJAQVGFWSA-O
MW548.57 g/mol
LogP6.14
Rot. Bonds8

About N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 71627385) has the molecular formula C32H24F2N5O2+ and a molecular weight of 548.57 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID71627385
Molecular FormulaC32H24F2N5O2+
Molecular Weight548.57 g/mol
Exact Mass548.19
IUPAC NameN-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESO=C(N[C@@H](C[n+]1cc[nH]c1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/p+1/t29-/m0/s1
InChIKeyYTJXXDVLDUKYHV-LJAQVGFWSA-O
XLogP6.14
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide (CID 71627385) is N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide is O=C(N[C@@H](C[n+]1cc[nH]c1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide?
The InChIKey is YTJXXDVLDUKYHV-LJAQVGFWSA-O. The full InChI is InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/p+1/t29-/m0/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide?
N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide is sourced from PubChem (CID 71627385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).