[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C17H22F3N3O4 — CID 8915507

IUPAC[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O4/c1-10(2)23-16(26)21-8-12-4-6-13(7-5-12)15(25)27-11(3)14(24)22-9-17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,26)/t11-/m1/s1
InChIKeyRPUDLNLEQWTDER-LLVKDONJSA-N
MW389.37 g/mol
LogP2.12
Rot. Bonds7

About [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8915507) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8915507
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O4/c1-10(2)23-16(26)21-8-12-4-6-13(7-5-12)15(25)27-11(3)14(24)22-9-17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,26)/t11-/m1/s1
InChIKeyRPUDLNLEQWTDER-LLVKDONJSA-N
XLogP2.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735037
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996942
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826467
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826492
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8915507) is [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is RPUDLNLEQWTDER-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-10(2)23-16(26)21-8-12-4-6-13(7-5-12)15(25)27-11(3)14(24)22-9-17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 389.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8915507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).