methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate

C25H20F3NO3 — CID 156727743

IUPACmethyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=N[C@H](C)C(c3ccco3)=C2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NO3/c1-15-22(21-4-3-13-32-21)20(14-16-5-11-19(12-6-16)25(26,27)28)23(29-15)17-7-9-18(10-8-17)24(30)31-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyCEMIOLNJEXYCBZ-OAHLLOKOSA-N
MW439.43 g/mol
LogP5.97
Rot. Bonds5

About methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate

methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate (PubChem CID 156727743) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate
PubChem CID156727743
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Namemethyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=N[C@H](C)C(c3ccco3)=C2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NO3/c1-15-22(21-4-3-13-32-21)20(14-16-5-11-19(12-6-16)25(26,27)28)23(29-15)17-7-9-18(10-8-17)24(30)31-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyCEMIOLNJEXYCBZ-OAHLLOKOSA-N
XLogP5.97
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate (CID 156727743) is methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate is COC(=O)c1ccc(C2=N[C@H](C)C(c3ccco3)=C2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate?
The InChIKey is CEMIOLNJEXYCBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20F3NO3/c1-15-22(21-4-3-13-32-21)20(14-16-5-11-19(12-6-16)25(26,27)28)23(29-15)17-7-9-18(10-8-17)24(30)31-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate?
methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate has a molecular weight of 439.43 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-(furan-2-yl)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-yl]benzoate is sourced from PubChem (CID 156727743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).