ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H28F2N2O3 — CID 20931583

IUPACethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(C(=O)c2c(F)cccc2F)C2CCCCC2)c1C
InChIInChI=1S/C23H28F2N2O3/c1-4-30-23(29)20-14(2)19(26-15(20)3)13-27(16-9-6-5-7-10-16)22(28)21-17(24)11-8-12-18(21)25/h8,11-12,16,26H,4-7,9-10,13H2,1-3H3
InChIKeyHETWUZVCLFLKLW-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.06
Rot. Bonds6

About ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20931583) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20931583
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Nameethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(C(=O)c2c(F)cccc2F)C2CCCCC2)c1C
InChIInChI=1S/C23H28F2N2O3/c1-4-30-23(29)20-14(2)19(26-15(20)3)13-27(16-9-6-5-7-10-16)22(28)21-17(24)11-8-12-18(21)25/h8,11-12,16,26H,4-7,9-10,13H2,1-3H3
InChIKeyHETWUZVCLFLKLW-UHFFFAOYSA-N
XLogP5.06
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 20931583) is ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(C(=O)c2c(F)cccc2F)C2CCCCC2)c1C.
What is the InChIKey of ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HETWUZVCLFLKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-4-30-23(29)20-14(2)19(26-15(20)3)13-27(16-9-6-5-7-10-16)22(28)21-17(24)11-8-12-18(21)25/h8,11-12,16,26H,4-7,9-10,13H2,1-3H3.
What are the key properties of ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[cyclohexyl-(2,6-difluorobenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20931583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).