methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C22H21Cl2F3N2O5 — CID 86598318

IUPACmethyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)c(OCCCNC(=O)c2ccccc2)c(Cl)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N2O5/c1-33-20(31)17(29-21(32)22(25,26)27)12-13-10-15(23)18(16(24)11-13)34-9-5-8-28-19(30)14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3,(H,28,30)(H,29,32)/t17-/m0/s1
InChIKeyZQBGLHWBGCHKTR-KRWDZBQOSA-N
MW521.32 g/mol
LogP3.95
Rot. Bonds10

About methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 86598318) has the molecular formula C22H21Cl2F3N2O5 and a molecular weight of 521.32 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID86598318
Molecular FormulaC22H21Cl2F3N2O5
Molecular Weight521.32 g/mol
Exact Mass520.08
IUPAC Namemethyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)c(OCCCNC(=O)c2ccccc2)c(Cl)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N2O5/c1-33-20(31)17(29-21(32)22(25,26)27)12-13-10-15(23)18(16(24)11-13)34-9-5-8-28-19(30)14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3,(H,28,30)(H,29,32)/t17-/m0/s1
InChIKeyZQBGLHWBGCHKTR-KRWDZBQOSA-N
XLogP3.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 86598318) is methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cc(Cl)c(OCCCNC(=O)c2ccccc2)c(Cl)c1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ZQBGLHWBGCHKTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O5/c1-33-20(31)17(29-21(32)22(25,26)27)12-13-10-15(23)18(16(24)11-13)34-9-5-8-28-19(30)14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3,(H,28,30)(H,29,32)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 521.32 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 86598318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).