N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C30H21F3N4O3 — CID 70168264

IUPACN-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C30H21F3N4O3/c31-30(32,33)37(19-20-8-3-1-4-9-20)29(39)25-26(40-28(36-25)22-10-5-2-6-11-22)21-13-15-24(16-14-21)35-27(38)23-12-7-17-34-18-23/h1-18H,19H2,(H,35,38)
InChIKeyWGJFWDWNPDINNZ-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.82
Rot. Bonds7

About N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 70168264) has the molecular formula C30H21F3N4O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID70168264
Molecular FormulaC30H21F3N4O3
Molecular Weight542.52 g/mol
Exact Mass542.16
IUPAC NameN-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C30H21F3N4O3/c31-30(32,33)37(19-20-8-3-1-4-9-20)29(39)25-26(40-28(36-25)22-10-5-2-6-11-22)21-13-15-24(16-14-21)35-27(38)23-12-7-17-34-18-23/h1-18H,19H2,(H,35,38)
InChIKeyWGJFWDWNPDINNZ-UHFFFAOYSA-N
XLogP6.82
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 70168264) is N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1)c1cccnc1.
What is the InChIKey of N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is WGJFWDWNPDINNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3/c31-30(32,33)37(19-20-8-3-1-4-9-20)29(39)25-26(40-28(36-25)22-10-5-2-6-11-22)21-13-15-24(16-14-21)35-27(38)23-12-7-17-34-18-23/h1-18H,19H2,(H,35,38).
What are the key properties of N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenyl-5-[4-(pyridine-3-carbonylamino)phenyl]-N-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70168264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).