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

C27H27FN4O2 — CID 46001154

IUPAC2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(c1ccccc1)N(Cc1cccc(F)c1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C27H27FN4O2/c1-20(22-9-3-2-4-10-22)32(17-21-8-7-11-23(28)16-21)18-26-31-25(19-34-26)27(33)30-15-13-24-12-5-6-14-29-24/h2-12,14,16,19-20H,13,15,17-18H2,1H3,(H,30,33)
InChIKeyMMOBFQFWYOVGGK-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.94
Rot. Bonds10

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

2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46001154) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46001154
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(c1ccccc1)N(Cc1cccc(F)c1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C27H27FN4O2/c1-20(22-9-3-2-4-10-22)32(17-21-8-7-11-23(28)16-21)18-26-31-25(19-34-26)27(33)30-15-13-24-12-5-6-14-29-24/h2-12,14,16,19-20H,13,15,17-18H2,1H3,(H,30,33)
InChIKeyMMOBFQFWYOVGGK-UHFFFAOYSA-N
XLogP4.94
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 46001154) is 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is CC(c1ccccc1)N(Cc1cccc(F)c1)Cc1nc(C(=O)NCCc2ccccn2)co1.
What is the InChIKey of 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MMOBFQFWYOVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-20(22-9-3-2-4-10-22)32(17-21-8-7-11-23(28)16-21)18-26-31-25(19-34-26)27(33)30-15-13-24-12-5-6-14-29-24/h2-12,14,16,19-20H,13,15,17-18H2,1H3,(H,30,33).
What are the key properties of 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).