[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C18H16F3NO5 — CID 8661639

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO5/c1-11(16(23)22-13-4-3-5-15(10-13)25-2)26-17(24)12-6-8-14(9-7-12)27-18(19,20)21/h3-11H,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyZUTSBYZAQNADNT-LLVKDONJSA-N
MW383.32 g/mol
LogP3.78
Rot. Bonds6

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 8661639) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID8661639
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO5/c1-11(16(23)22-13-4-3-5-15(10-13)25-2)26-17(24)12-6-8-14(9-7-12)27-18(19,20)21/h3-11H,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyZUTSBYZAQNADNT-LLVKDONJSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538854
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7796422
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 8661639) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is ZUTSBYZAQNADNT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-11(16(23)22-13-4-3-5-15(10-13)25-2)26-17(24)12-6-8-14(9-7-12)27-18(19,20)21/h3-11H,1-2H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 383.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 8661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).