2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

C23H21F3N4O3 — CID 71447641

IUPAC2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(NCCc1ccccc1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)18-9-5-4-8-17(18)14-29-12-13-30-19(15-33-22(30)28-21(29)32)20(31)27-11-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,27,31)
InChIKeyYTAVBKDOJBHPOT-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.53
Rot. Bonds6

About 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (PubChem CID 71447641) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
PubChem CID71447641
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(NCCc1ccccc1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)18-9-5-4-8-17(18)14-29-12-13-30-19(15-33-22(30)28-21(29)32)20(31)27-11-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,27,31)
InChIKeyYTAVBKDOJBHPOT-UHFFFAOYSA-N
XLogP3.53
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The IUPAC name of 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (CID 71447641) is 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.
What is the SMILES notation for 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The canonical SMILES for 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is O=C(NCCc1ccccc1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12.
What is the InChIKey of 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The InChIKey is YTAVBKDOJBHPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)18-9-5-4-8-17(18)14-29-12-13-30-19(15-33-22(30)28-21(29)32)20(31)27-11-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,27,31).
What are the key properties of 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is sourced from PubChem (CID 71447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).