2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

C28H27F3N4O2 — CID 46000083

IUPAC2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C28H27F3N4O2/c1-20(22-7-3-2-4-8-22)35(17-21-10-12-23(13-11-21)28(29,30)31)18-26-34-25(19-37-26)27(36)33-16-14-24-9-5-6-15-32-24/h2-13,15,19-20H,14,16-18H2,1H3,(H,33,36)
InChIKeyVAENZBYTEMLXFH-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.82
Rot. Bonds10

About 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000083) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000083
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C28H27F3N4O2/c1-20(22-7-3-2-4-8-22)35(17-21-10-12-23(13-11-21)28(29,30)31)18-26-34-25(19-37-26)27(36)33-16-14-24-9-5-6-15-32-24/h2-13,15,19-20H,14,16-18H2,1H3,(H,33,36)
InChIKeyVAENZBYTEMLXFH-UHFFFAOYSA-N
XLogP5.82
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 46000083) is 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is CC(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1.
What is the InChIKey of 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VAENZBYTEMLXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-20(22-7-3-2-4-8-22)35(17-21-10-12-23(13-11-21)28(29,30)31)18-26-34-25(19-37-26)27(36)33-16-14-24-9-5-6-15-32-24/h2-13,15,19-20H,14,16-18H2,1H3,(H,33,36).
What are the key properties of 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).