ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

C23H26F3NO4 — CID 71060140

IUPACethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(C)C)c2CO)cc1
InChIInChI=1S/C23H26F3NO4/c1-4-31-21(29)9-10-27-22(30)16-7-5-15(6-8-16)19-12-17(23(24,25)26)11-18(14(2)3)20(19)13-28/h5-8,11-12,14,28H,4,9-10,13H2,1-3H3,(H,27,30)
InChIKeyRPTPMXBPEHZZDB-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.67
Rot. Bonds8

About ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 71060140) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
PubChem CID71060140
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Nameethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(C)C)c2CO)cc1
InChIInChI=1S/C23H26F3NO4/c1-4-31-21(29)9-10-27-22(30)16-7-5-15(6-8-16)19-12-17(23(24,25)26)11-18(14(2)3)20(19)13-28/h5-8,11-12,14,28H,4,9-10,13H2,1-3H3,(H,27,30)
InChIKeyRPTPMXBPEHZZDB-UHFFFAOYSA-N
XLogP4.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 71060140) is ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(C)C)c2CO)cc1.
What is the InChIKey of ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The InChIKey is RPTPMXBPEHZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-4-31-21(29)9-10-27-22(30)16-7-5-15(6-8-16)19-12-17(23(24,25)26)11-18(14(2)3)20(19)13-28/h5-8,11-12,14,28H,4,9-10,13H2,1-3H3,(H,27,30).
What are the key properties of ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 437.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 71060140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).