[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C25H25FN2O5 — CID 40834207

IUPAC[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O5/c1-15(16-7-10-18(26)11-8-16)27-22(29)14-33-25(32)17-9-12-20-21(13-17)24(31)28(23(20)30)19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyLIDQSUHSFGGXRL-HNNXBMFYSA-N
MW452.48 g/mol
LogP3.79
Rot. Bonds6

About [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 40834207) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID40834207
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O5/c1-15(16-7-10-18(26)11-8-16)27-22(29)14-33-25(32)17-9-12-20-21(13-17)24(31)28(23(20)30)19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyLIDQSUHSFGGXRL-HNNXBMFYSA-N
XLogP3.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 40834208
[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 51467731
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
2-cyclohexyl-1,3-dioxo-N-[(1R)-1-phenylethyl]isoindole-5-carboxamide
CID 26911738
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179508
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179628
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179507
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179691
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42984399
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 40834207) is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LIDQSUHSFGGXRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-15(16-7-10-18(26)11-8-16)27-22(29)14-33-25(32)17-9-12-20-21(13-17)24(31)28(23(20)30)19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 40834207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).