[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C19H15F3N2O4 — CID 8537006

IUPAC[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H15F3N2O4/c1-11(17(25)23-10-19(20,21)22)27-18(26)13-7-8-15-14(9-13)16(28-24-15)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,23,25)/t11-/m0/s1
InChIKeyLXCCGCPJJPTSGP-NSHDSACASA-N
MW392.33 g/mol
LogP3.72
Rot. Bonds5

About [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8537006) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID8537006
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H15F3N2O4/c1-11(17(25)23-10-19(20,21)22)27-18(26)13-7-8-15-14(9-13)16(28-24-15)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,23,25)/t11-/m0/s1
InChIKeyLXCCGCPJJPTSGP-NSHDSACASA-N
XLogP3.72
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536971
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531055
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
N-(2,2-difluoro-3-hydroxypropyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 86796098
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536979
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9476685
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8537006) is [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is C[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is LXCCGCPJJPTSGP-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-11(17(25)23-10-19(20,21)22)27-18(26)13-7-8-15-14(9-13)16(28-24-15)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,23,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 392.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8537006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).