methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

C25H18F5NO3 — CID 23596521

IUPACmethyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F5NO3/c1-33-24(32)18-13-21(22-19(26)3-2-4-20(22)27)31-23(18)16-7-5-14(6-8-16)15-9-11-17(12-10-15)34-25(28,29)30/h2-12,18,23H,13H2,1H3
InChIKeyXIKPFLMLOBDYSL-UHFFFAOYSA-N
MW475.41 g/mol
LogP6.25
Rot. Bonds5

About methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 23596521) has the molecular formula C25H18F5NO3 and a molecular weight of 475.41 g/mol. Its IUPAC name is methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID23596521
Molecular FormulaC25H18F5NO3
Molecular Weight475.41 g/mol
Exact Mass475.12
IUPAC Namemethyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F5NO3/c1-33-24(32)18-13-21(22-19(26)3-2-4-20(22)27)31-23(18)16-7-5-14(6-8-16)15-9-11-17(12-10-15)34-25(28,29)30/h2-12,18,23H,13H2,1H3
InChIKeyXIKPFLMLOBDYSL-UHFFFAOYSA-N
XLogP6.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 23596521) is methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)C1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is XIKPFLMLOBDYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO3/c1-33-24(32)18-13-21(22-19(26)3-2-4-20(22)27)31-23(18)16-7-5-14(6-8-16)15-9-11-17(12-10-15)34-25(28,29)30/h2-12,18,23H,13H2,1H3.
What are the key properties of methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 475.41 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 23596521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).