[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate

C19H17F3N2O4 — CID 2636888

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N2O4/c1-11(17(26)24-16-8-4-6-14(10-16)19(20,21)22)28-18(27)13-5-3-7-15(9-13)23-12(2)25/h3-11H,1-2H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyMFMQQVCQUVWSEE-NSHDSACASA-N
MW394.35 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate (PubChem CID 2636888) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
PubChem CID2636888
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N2O4/c1-11(17(26)24-16-8-4-6-14(10-16)19(20,21)22)28-18(27)13-5-3-7-15(9-13)23-12(2)25/h3-11H,1-2H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyMFMQQVCQUVWSEE-NSHDSACASA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate (CID 2636888) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate?
The InChIKey is MFMQQVCQUVWSEE-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-11(17(26)24-16-8-4-6-14(10-16)19(20,21)22)28-18(27)13-5-3-7-15(9-13)23-12(2)25/h3-11H,1-2H3,(H,23,25)(H,24,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate has a molecular weight of 394.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 2636888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).