(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835982) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23835982
Molecular Formula	C36H33F3N2O4
Molecular Weight	614.66 g/mol
Exact Mass	614.24
IUPAC Name	(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCc1cccc(C(F)(F)F)c1)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChI	InChI=1S/C36H33F3N2O4/c37-36(38,39)30-16-7-12-27(24-30)25-40-34(43)35(21-8-13-26-10-3-1-4-11-26)32(28-14-5-2-6-15-28)45-33(41-35)29-17-19-31(20-18-29)44-23-9-22-42/h1-8,10-20,24,32,42H,9,21-23,25H2,(H,40,43)/b13-8+/t32-,35-/m1/s1
InChIKey	GRRLGNDUTGANAI-VREKGNSOSA-N
XLogP	7.14
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide (CID 23835982) is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

What is the InChIKey of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is GRRLGNDUTGANAI-VREKGNSOSA-N. The full InChI is InChI=1S/C36H33F3N2O4/c37-36(38,39)30-16-7-12-27(24-30)25-40-34(43)35(21-8-13-26-10-3-1-4-11-26)32(28-14-5-2-6-15-28)45-33(41-35)29-17-19-31(20-18-29)44-23-9-22-42/h1-8,10-20,24,32,42H,9,21-23,25H2,(H,40,43)/b13-8+/t32-,35-/m1/s1.

What are the key properties of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(E)-3-phenylprop-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).