ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate

C26H32FNO3 — CID 67385121

IUPACethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(C)c2cc(-c3ccc(F)cc3)ccc2CC)CCCCC1
InChIInChI=1S/C26H32FNO3/c1-4-19-9-10-21(20-11-13-22(27)14-12-20)17-23(19)18(3)24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,29)
InChIKeyHTGRGWWOASZNNC-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.54
Rot. Bonds7

About ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate

ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate (PubChem CID 67385121) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate
PubChem CID67385121
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Nameethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(C)c2cc(-c3ccc(F)cc3)ccc2CC)CCCCC1
InChIInChI=1S/C26H32FNO3/c1-4-19-9-10-21(20-11-13-22(27)14-12-20)17-23(19)18(3)24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,29)
InChIKeyHTGRGWWOASZNNC-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate (CID 67385121) is ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)C(C)c2cc(-c3ccc(F)cc3)ccc2CC)CCCCC1.
What is the InChIKey of ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate?
The InChIKey is HTGRGWWOASZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-4-19-9-10-21(20-11-13-22(27)14-12-20)17-23(19)18(3)24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,29).
What are the key properties of ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate?
ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67385121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).