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

C22H16F6N4O3 — CID 71447513

IUPAC2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C22H16F6N4O3/c23-21(24,25)14-5-3-6-15(10-14)29-18(33)17-12-35-20-30-19(34)31(8-9-32(17)20)11-13-4-1-2-7-16(13)22(26,27)28/h1-7,10,12H,8-9,11H2,(H,29,33)
InChIKeyDXFBRDPGZIVLOM-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.83
Rot. Bonds4

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

2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (PubChem CID 71447513) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 2-oxo-N-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
PubChem CID71447513
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C22H16F6N4O3/c23-21(24,25)14-5-3-6-15(10-14)29-18(33)17-12-35-20-30-19(34)31(8-9-32(17)20)11-13-4-1-2-7-16(13)22(26,27)28/h1-7,10,12H,8-9,11H2,(H,29,33)
InChIKeyDXFBRDPGZIVLOM-UHFFFAOYSA-N
XLogP4.83
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447865
2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
CID 71447413
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71448781
3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71448437
2-methyl-N-[3-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 146095172
6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807176
N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040664
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
2-(1,3-oxazol-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 110686374

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (CID 71447513) is 2-oxo-N-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12.
What is the InChIKey of 2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The InChIKey is DXFBRDPGZIVLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c23-21(24,25)14-5-3-6-15(10-14)29-18(33)17-12-35-20-30-19(34)31(8-9-32(17)20)11-13-4-1-2-7-16(13)22(26,27)28/h1-7,10,12H,8-9,11H2,(H,29,33).
What are the key properties of 2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
2-oxo-N-[3-(trifluoromethyl)phenyl]-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 498.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-(trifluoromethyl)phenyl]-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 71447513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).