5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

C32H26F3N3O2 — CID 70164871

IUPAC5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)c1ccc(-c2oc(-c3ccccc3-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H26F3N3O2/c1-38(2)24-18-16-22(17-19-24)29-28(30(39)36-20-23-12-6-9-15-27(23)32(33,34)35)37-31(40-29)26-14-8-7-13-25(26)21-10-4-3-5-11-21/h3-19H,20H2,1-2H3,(H,36,39)
InChIKeyKUBFUBUUCPJWRB-UHFFFAOYSA-N
MW541.57 g/mol
LogP7.69
Rot. Bonds7

About 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 70164871) has the molecular formula C32H26F3N3O2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID70164871
Molecular FormulaC32H26F3N3O2
Molecular Weight541.57 g/mol
Exact Mass541.20
IUPAC Name5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)c1ccc(-c2oc(-c3ccccc3-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H26F3N3O2/c1-38(2)24-18-16-22(17-19-24)29-28(30(39)36-20-23-12-6-9-15-27(23)32(33,34)35)37-31(40-29)26-14-8-7-13-25(26)21-10-4-3-5-11-21/h3-19H,20H2,1-2H3,(H,36,39)
InChIKeyKUBFUBUUCPJWRB-UHFFFAOYSA-N
XLogP7.69
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 70164871) is 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is CN(C)c1ccc(-c2oc(-c3ccccc3-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KUBFUBUUCPJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O2/c1-38(2)24-18-16-22(17-19-24)29-28(30(39)36-20-23-12-6-9-15-27(23)32(33,34)35)37-31(40-29)26-14-8-7-13-25(26)21-10-4-3-5-11-21/h3-19H,20H2,1-2H3,(H,36,39).
What are the key properties of 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-2-(2-phenylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70164871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).