[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

C22H23ClF3NO6 — CID 40855379

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H23ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3,(H,27,29)/t12-/m0/s1
InChIKeyHYUIUEKXVAWFNT-LBPRGKRZSA-N
MW489.87 g/mol
LogP4.89
Rot. Bonds9

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 40855379) has the molecular formula C22H23ClF3NO6 and a molecular weight of 489.87 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID40855379
Molecular FormulaC22H23ClF3NO6
Molecular Weight489.87 g/mol
Exact Mass489.12
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H23ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3,(H,27,29)/t12-/m0/s1
InChIKeyHYUIUEKXVAWFNT-LBPRGKRZSA-N
XLogP4.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6000257
[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
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245
[(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] 2-(4-chlorophenoxy)acetate
CID 5073487
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4831116
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767659
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 40855379) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is HYUIUEKXVAWFNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h6-7,9-12H,5,8H2,1-4H3,(H,27,29)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 489.87 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 40855379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).