ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate

C26H32FNO3 — CID 67385120

IUPACethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1
InChIInChI=1S/C26H32FNO3/c1-4-19-11-14-22(20-9-12-21(27)13-10-20)18(3)23(19)17-24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14H,4-8,15-17H2,1-3H3,(H,28,29)
InChIKeyDKPOSPSTTKLULW-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.29
Rot. Bonds7

About ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 67385120) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID67385120
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Nameethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1
InChIInChI=1S/C26H32FNO3/c1-4-19-11-14-22(20-9-12-21(27)13-10-20)18(3)23(19)17-24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14H,4-8,15-17H2,1-3H3,(H,28,29)
InChIKeyDKPOSPSTTKLULW-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate (CID 67385120) is ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1.
What is the InChIKey of ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DKPOSPSTTKLULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-4-19-11-14-22(20-9-12-21(27)13-10-20)18(3)23(19)17-24(29)28-26(25(30)31-5-2)15-7-6-8-16-26/h9-14H,4-8,15-17H2,1-3H3,(H,28,29).
What are the key properties of ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67385120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).