[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C24H27FN2O6 — CID 42969107

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O6/c1-15(23(29)27-18-5-3-4-6-18)33-24(30)16-7-12-20(21(13-16)31-2)32-14-22(28)26-19-10-8-17(25)9-11-19/h7-13,15,18H,3-6,14H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyLMOYKVBIEUNCAM-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.46
Rot. Bonds9

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 42969107) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID42969107
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O6/c1-15(23(29)27-18-5-3-4-6-18)33-24(30)16-7-12-20(21(13-16)31-2)32-14-22(28)26-19-10-8-17(25)9-11-19/h7-13,15,18H,3-6,14H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyLMOYKVBIEUNCAM-UHFFFAOYSA-N
XLogP3.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 16508092
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
N-cyclohexyl-2-[4-[2-(2,4-difluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-oxoacetamide
CID 175393389
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
N-cyclohexyl-2-[4-[2-(4-fluoro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-oxoacetamide
CID 175393416

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 42969107) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)NC2CCCC2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is LMOYKVBIEUNCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6/c1-15(23(29)27-18-5-3-4-6-18)33-24(30)16-7-12-20(21(13-16)31-2)32-14-22(28)26-19-10-8-17(25)9-11-19/h7-13,15,18H,3-6,14H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 458.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 42969107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).