dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate

C20H20F3NO4 — CID 146167350

IUPACdimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C[C@H](Nc1ccccc1)c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C20H20F3NO4/c1-27-18(25)16(19(26)28-2)12-17(24-15-9-4-3-5-10-15)13-7-6-8-14(11-13)20(21,22)23/h3-11,16-17,24H,12H2,1-2H3/t17-/m0/s1
InChIKeyAEZNHIUWHOJBQT-KRWDZBQOSA-N
MW395.38 g/mol
LogP4.21
Rot. Bonds7

About dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate

dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate (PubChem CID 146167350) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
PubChem CID146167350
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Namedimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C[C@H](Nc1ccccc1)c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C20H20F3NO4/c1-27-18(25)16(19(26)28-2)12-17(24-15-9-4-3-5-10-15)13-7-6-8-14(11-13)20(21,22)23/h3-11,16-17,24H,12H2,1-2H3/t17-/m0/s1
InChIKeyAEZNHIUWHOJBQT-KRWDZBQOSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Methyl 2,2-dimethyl-3-phenyl-3-(phenylamino)propanoate
CID 10891353
Ethyl 3-anilino-3-phenylpropanoate
CID 10923588
5-Phenyl-5-anilino-3-oxo-4,4-difluorovaleric acid ethyl ester
CID 101194883
methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 11847392
methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 102255571
methyl (3S)-3-anilino-3-(4-fluorophenyl)-2,2-dimethylpropanoate
CID 102255572
Methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate
CID 134849571
methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 134957516
methyl (3R)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 135055626

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate (CID 146167350) is dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate is COC(=O)C(C[C@H](Nc1ccccc1)c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The InChIKey is AEZNHIUWHOJBQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-27-18(25)16(19(26)28-2)12-17(24-15-9-4-3-5-10-15)13-7-6-8-14(11-13)20(21,22)23/h3-11,16-17,24H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate has a molecular weight of 395.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 146167350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).