[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C21H24FN3O5 — CID 24531369

IUPAC[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H24FN3O5/c1-23-13-18(25(28)29)11-19(23)21(27)30-14-20(26)24(17-5-3-2-4-6-17)12-15-7-9-16(22)10-8-15/h7-11,13,17H,2-6,12,14H2,1H3
InChIKeyMUWUJIHDBRIPPK-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.59
Rot. Bonds7

About [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531369) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531369
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H24FN3O5/c1-23-13-18(25(28)29)11-19(23)21(27)30-14-20(26)24(17-5-3-2-4-6-17)12-15-7-9-16(22)10-8-15/h7-11,13,17H,2-6,12,14H2,1H3
InChIKeyMUWUJIHDBRIPPK-UHFFFAOYSA-N
XLogP3.59
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7505892
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18277585
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7571527
[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531367
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7569152
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46606498
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46606002
N-cyclohexyl-4-(diethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 34134358
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42333066

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531369) is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is MUWUJIHDBRIPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-23-13-18(25(28)29)11-19(23)21(27)30-14-20(26)24(17-5-3-2-4-6-17)12-15-7-9-16(22)10-8-15/h7-11,13,17H,2-6,12,14H2,1H3.
What are the key properties of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).