ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate

C21H21BrF3NO4 — CID 143598287

IUPACethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)oc1NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H21BrF3NO4/c1-2-29-20(28)16-11-17(12-5-9-15(22)10-6-12)30-19(16)26-18(27)13-3-7-14(8-4-13)21(23,24)25/h5-6,9-11,13-14H,2-4,7-8H2,1H3,(H,26,27)
InChIKeyMJZHBVGUVWNRFC-UHFFFAOYSA-N
MW488.30 g/mol
LogP6.19
Rot. Bonds5

About ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate

ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate (PubChem CID 143598287) has the molecular formula C21H21BrF3NO4 and a molecular weight of 488.30 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
PubChem CID143598287
Molecular FormulaC21H21BrF3NO4
Molecular Weight488.30 g/mol
Exact Mass487.06
IUPAC Nameethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)oc1NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H21BrF3NO4/c1-2-29-20(28)16-11-17(12-5-9-15(22)10-6-12)30-19(16)26-18(27)13-3-7-14(8-4-13)21(23,24)25/h5-6,9-11,13-14H,2-4,7-8H2,1H3,(H,26,27)
InChIKeyMJZHBVGUVWNRFC-UHFFFAOYSA-N
XLogP6.19
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.30
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
N-[3-(3-bromo-4-fluorobenzoyl)-5-ethoxyfuran-2-yl]-N-butylacetamide
CID 176428468
Ethyl 5-(4-acetylphenyl)-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 69504714
Ethyl 5-(4-bromophenyl)-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 69504833
Ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 89316998
5-(4-bromophenyl)-N-(3,5-dimethylphenyl)-2-(trifluoromethyl)furan-3-carboxamide
CID 89549982
5-(4-bromophenyl)-N-(3-fluoro-5-methylphenyl)-2-(trifluoromethyl)furan-3-carboxamide
CID 89549984
5-(4-bromophenyl)-N-(3,5-difluorophenyl)-2-(trifluoromethyl)furan-3-carboxamide
CID 89549985
5-(4-bromophenyl)-2-(difluoromethyl)-N-(3,5-dimethylphenyl)furan-3-carboxamide
CID 118685253
Methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
CID 11489401
Dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 12995890

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate (CID 143598287) is ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)oc1NC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The InChIKey is MJZHBVGUVWNRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3NO4/c1-2-29-20(28)16-11-17(12-5-9-15(22)10-6-12)30-19(16)26-18(27)13-3-7-14(8-4-13)21(23,24)25/h5-6,9-11,13-14H,2-4,7-8H2,1H3,(H,26,27).
What are the key properties of ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate has a molecular weight of 488.30 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate is sourced from PubChem (CID 143598287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).