N-[(1R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

C32H23F3N5O2+ — CID 162368928

IUPACN-[(1R)-1-[2,6-difluoro-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)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/p+1/t28-/m0/s1
InChIKeyVZHXYQRJRDRVFA-NDEPHWFRSA-O
MW566.56 g/mol
LogP6.27
Rot. Bonds8

About N-[(1R)-1-[2,6-difluoro-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-[2,6-difluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 162368928) has the molecular formula C32H23F3N5O2+ and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[(1R)-1-[2,6-difluoro-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-[2,6-difluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID162368928
Molecular FormulaC32H23F3N5O2+
Molecular Weight566.56 g/mol
Exact Mass566.18
IUPAC NameN-[(1R)-1-[2,6-difluoro-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)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/p+1/t28-/m0/s1
InChIKeyVZHXYQRJRDRVFA-NDEPHWFRSA-O
XLogP6.27
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.27
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-[2,6-difluoro-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-[2,6-difluoro-4-(4-fluorophenyl)phenyl]-2-(1H-imidazol-3-ium-3-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide (CID 162368928) is N-[(1R)-1-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-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)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(1R)-1-[2,6-difluoro-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 VZHXYQRJRDRVFA-NDEPHWFRSA-O. The full InChI is InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/p+1/t28-/m0/s1.
What are the key properties of N-[(1R)-1-[2,6-difluoro-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-[2,6-difluoro-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 566.56 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2,6-difluoro-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 162368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).