[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H27FN2O3 — CID 23960641

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3/c1-15-12-20(16(2)25(15)19-10-8-18(23)9-11-19)22(27)28-14-21(26)24-13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3,(H,24,26)
InChIKeyABONWXGHIXPCHD-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.09
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 23960641) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID23960641
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3/c1-15-12-20(16(2)25(15)19-10-8-18(23)9-11-19)22(27)28-14-21(26)24-13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3,(H,24,26)
InChIKeyABONWXGHIXPCHD-UHFFFAOYSA-N
XLogP4.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-(cyclopropylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
CID 71896912
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 23960641) is [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCC2CCCCC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ABONWXGHIXPCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-15-12-20(16(2)25(15)19-10-8-18(23)9-11-19)22(27)28-14-21(26)24-13-17-6-4-3-5-7-17/h8-12,17H,3-7,13-14H2,1-2H3,(H,24,26).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 23960641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).