dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate

C21H22F3NO5 — CID 102155952

IUPACdimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC
InChIInChI=1S/C21H22F3NO5/c1-28-19(26)15-16(20(27)29-2)18(25-14-6-4-3-5-7-14)30-17(15)12-8-10-13(11-9-12)21(22,23)24/h8-11,14,25H,3-7H2,1-2H3
InChIKeyCNYYYVCTCXTZFK-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.28
Rot. Bonds5

About dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate (PubChem CID 102155952) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
PubChem CID102155952
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Namedimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC
InChIInChI=1S/C21H22F3NO5/c1-28-19(26)15-16(20(27)29-2)18(25-14-6-4-3-5-7-14)30-17(15)12-8-10-13(11-9-12)21(22,23)24/h8-11,14,25H,3-7H2,1-2H3
InChIKeyCNYYYVCTCXTZFK-UHFFFAOYSA-N
XLogP5.28
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(4-oxo-5-phenyl-7-fluoro-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
CID 12143670
Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 135054499
Bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate
CID 139039635
2-(Cyclohexylamino)-6-methyl-3-(4-chlorophenyl)-4h-furo[3,2-c]pyran-4-one
CID 11405650
Dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate
CID 11516935
2-(Cyclohexylamino)-3-(4-methoxyphenyl)-4h-furo[3,2-c]chromen-4-one
CID 12024775
4-acetyl-2-(N-benzylamino)-5-methyl-3-phenylfuran
CID 15322817
Diethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate
CID 16751971
Dimethyl 2-(4-chlorophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 15506557
3-(2-fluorophenyl)-2-[(2-methoxyethyl)amino]-4H-furo[3,2-c]chromen-4-one
CID 8741318
3-(3-fluorophenyl)-2-((2-methoxyethyl)amino)-4H-furo[3,2-c]chromen-4-one
CID 8741319

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate (CID 102155952) is dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate?
The InChIKey is CNYYYVCTCXTZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-28-19(26)15-16(20(27)29-2)18(25-14-6-4-3-5-7-14)30-17(15)12-8-10-13(11-9-12)21(22,23)24/h8-11,14,25H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate has a molecular weight of 425.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate is sourced from PubChem (CID 102155952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).