ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate

C23H29FN2O3 — CID 20917613

IUPACethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C23H29FN2O3/c1-4-29-23(28)21-12-15(2)26(16(21)3)14-17-8-10-18(11-9-17)22(27)25-20-7-5-6-19(24)13-20/h5-7,12-13,17-18H,4,8-11,14H2,1-3H3,(H,25,27)
InChIKeyOFBDFOGNBQAMAV-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.87
Rot. Bonds6

About ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 20917613) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID20917613
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Nameethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C23H29FN2O3/c1-4-29-23(28)21-12-15(2)26(16(21)3)14-17-8-10-18(11-9-17)22(27)25-20-7-5-6-19(24)13-20/h5-7,12-13,17-18H,4,8-11,14H2,1-3H3,(H,25,27)
InChIKeyOFBDFOGNBQAMAV-UHFFFAOYSA-N
XLogP4.87
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917628
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917626
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32961313
1-N-(4-acetamidophenyl)-4-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151103
methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151109
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
2-(cyclopropylmethylamino)-N-(3-fluorophenyl)acetamide
CID 28566886
N-[4-(cyclopropanecarbonylamino)phenyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24613983
1-(cyclopropanecarbonyl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 26086523
4-N-(3-fluorophenyl)-1-N-[(3-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148115
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
N-(3-fluorophenyl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 802933

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 20917613) is ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(F)c3)CC2)c1C.
What is the InChIKey of ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OFBDFOGNBQAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-4-29-23(28)21-12-15(2)26(16(21)3)14-17-8-10-18(11-9-17)22(27)25-20-7-5-6-19(24)13-20/h5-7,12-13,17-18H,4,8-11,14H2,1-3H3,(H,25,27).
What are the key properties of ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 20917613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).