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

C21H15ClF4N4O3 — CID 71447865

IUPACN-(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
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C21H15ClF4N4O3/c22-15-9-13(5-6-16(15)23)27-18(31)17-11-33-20-28-19(32)29(7-8-30(17)20)10-12-3-1-2-4-14(12)21(24,25)26/h1-6,9,11H,7-8,10H2,(H,27,31)
InChIKeyFSRDUUDWYWRJDL-UHFFFAOYSA-N
MW482.82 g/mol
LogP4.60
Rot. Bonds4

About 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

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 (PubChem CID 71447865) has the molecular formula C21H15ClF4N4O3 and a molecular weight of 482.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID71447865
Molecular FormulaC21H15ClF4N4O3
Molecular Weight482.82 g/mol
Exact Mass482.08
IUPAC NameN-(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
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12
InChIInChI=1S/C21H15ClF4N4O3/c22-15-9-13(5-6-16(15)23)27-18(31)17-11-33-20-28-19(32)29(7-8-30(17)20)10-12-3-1-2-4-14(12)21(24,25)26/h1-6,9,11H,7-8,10H2,(H,27,31)
InChIKeyFSRDUUDWYWRJDL-UHFFFAOYSA-N
XLogP4.60
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one
CID 71447390
N-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189536
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 17465526
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12.
What is the InChIKey of 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?
The InChIKey is FSRDUUDWYWRJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O3/c22-15-9-13(5-6-16(15)23)27-18(31)17-11-33-20-28-19(32)29(7-8-30(17)20)10-12-3-1-2-4-14(12)21(24,25)26/h1-6,9,11H,7-8,10H2,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 482.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71447865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).