[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate

C24H26ClF3N2O6 — CID 166392071

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C[C@@](C)(NC(C)=O)C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H26ClF3N2O6/c1-13(21(32)29-16-7-8-18(25)17(11-16)24(26,27)28)36-22(33)23(3,30-14(2)31)12-15-6-9-19(34-4)20(10-15)35-5/h6-11,13H,12H2,1-5H3,(H,29,32)(H,30,31)/t13?,23-/m1/s1
InChIKeyJKFXBLYFJNXMOE-KBEVUASJSA-N
MW530.93 g/mol
LogP4.38
Rot. Bonds9

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate (PubChem CID 166392071) has the molecular formula C24H26ClF3N2O6 and a molecular weight of 530.93 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate
PubChem CID166392071
Molecular FormulaC24H26ClF3N2O6
Molecular Weight530.93 g/mol
Exact Mass530.14
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C[C@@](C)(NC(C)=O)C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H26ClF3N2O6/c1-13(21(32)29-16-7-8-18(25)17(11-16)24(26,27)28)36-22(33)23(3,30-14(2)31)12-15-6-9-19(34-4)20(10-15)35-5/h6-11,13H,12H2,1-5H3,(H,29,32)(H,30,31)/t13?,23-/m1/s1
InChIKeyJKFXBLYFJNXMOE-KBEVUASJSA-N
XLogP4.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 16511712
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175343547
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-(3-chloro-4-methoxyphenyl)-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 109008853
2-(3-chloro-4-methoxyanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109008828
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860854
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954499

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate (CID 166392071) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate is COc1ccc(C[C@@](C)(NC(C)=O)C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate?
The InChIKey is JKFXBLYFJNXMOE-KBEVUASJSA-N. The full InChI is InChI=1S/C24H26ClF3N2O6/c1-13(21(32)29-16-7-8-18(25)17(11-16)24(26,27)28)36-22(33)23(3,30-14(2)31)12-15-6-9-19(34-4)20(10-15)35-5/h6-11,13H,12H2,1-5H3,(H,29,32)(H,30,31)/t13?,23-/m1/s1.
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate has a molecular weight of 530.93 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 166392071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).