[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C20H26FNO4 — CID 5113276

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)C1C
InChIInChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24)
InChIKeyJRYSSTWOPBIEJX-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.27
Rot. Bonds7

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 5113276) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID5113276
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)C1C
InChIInChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24)
InChIKeyJRYSSTWOPBIEJX-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 5113276) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CC1CCCC(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is JRYSSTWOPBIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 363.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 5113276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).