[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate

C19H17ClF3NO3 — CID 7654429

IUPAC[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H17ClF3NO3/c1-12(27-17(25)10-7-13-5-3-2-4-6-13)18(26)24-16-11-14(19(21,22)23)8-9-15(16)20/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyRFZTVRCGNVMLJS-GFCCVEGCSA-N
MW399.80 g/mol
LogP4.86
Rot. Bonds6

About [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate (PubChem CID 7654429) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
PubChem CID7654429
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H17ClF3NO3/c1-12(27-17(25)10-7-13-5-3-2-4-6-13)18(26)24-16-11-14(19(21,22)23)8-9-15(16)20/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyRFZTVRCGNVMLJS-GFCCVEGCSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 4884826
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767659
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
CID 113000076

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate?
The IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate (CID 7654429) is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate?
The canonical SMILES for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate is C[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate?
The InChIKey is RFZTVRCGNVMLJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-12(27-17(25)10-7-13-5-3-2-4-6-13)18(26)24-16-11-14(19(21,22)23)8-9-15(16)20/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate?
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate has a molecular weight of 399.80 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate is sourced from PubChem (CID 7654429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).