2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid

C38H50F3N3O5 — CID 10290274

IUPAC2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)C(=O)C(=O)O)cc1
InChIInChI=1S/C38H50F3N3O5/c1-2-3-4-5-6-7-8-9-10-11-23-42-35(46)32-18-15-30(16-19-32)27-44(36(47)37(48)49)28-31-21-24-43(25-22-31)34(45)20-17-29-13-12-14-33(26-29)38(39,40)41/h12-20,26,31H,2-11,21-25,27-28H2,1H3,(H,42,46)(H,48,49)/b20-17+
InChIKeyRNGXAZZJSAMBFT-LVZFUZTISA-N
MW685.83 g/mol
LogP7.72
Rot. Bonds18

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid (PubChem CID 10290274) has the molecular formula C38H50F3N3O5 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid
PubChem CID10290274
Molecular FormulaC38H50F3N3O5
Molecular Weight685.83 g/mol
Exact Mass685.37
IUPAC Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)C(=O)C(=O)O)cc1
InChIInChI=1S/C38H50F3N3O5/c1-2-3-4-5-6-7-8-9-10-11-23-42-35(46)32-18-15-30(16-19-32)27-44(36(47)37(48)49)28-31-21-24-43(25-22-31)34(45)20-17-29-13-12-14-33(26-29)38(39,40)41/h12-20,26,31H,2-11,21-25,27-28H2,1H3,(H,42,46)(H,48,49)/b20-17+
InChIKeyRNGXAZZJSAMBFT-LVZFUZTISA-N
XLogP7.72
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid (CID 10290274) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid?
The InChIKey is RNGXAZZJSAMBFT-LVZFUZTISA-N. The full InChI is InChI=1S/C38H50F3N3O5/c1-2-3-4-5-6-7-8-9-10-11-23-42-35(46)32-18-15-30(16-19-32)27-44(36(47)37(48)49)28-31-21-24-43(25-22-31)34(45)20-17-29-13-12-14-33(26-29)38(39,40)41/h12-20,26,31H,2-11,21-25,27-28H2,1H3,(H,42,46)(H,48,49)/b20-17+.
What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid?
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid has a molecular weight of 685.83 g/mol, XLogP of 7.72, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10290274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).