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

C24H18F5NS — CID 23596473

IUPAC5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F5NS/c1-14-13-21(22-19(25)3-2-4-20(22)26)30-23(14)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-24(27,28)29/h2-12,14,23H,13H2,1H3
InChIKeyWHZVZEPQGCCDMY-UHFFFAOYSA-N
MW447.47 g/mol
LogP7.81
Rot. Bonds4

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

5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 23596473) has the molecular formula C24H18F5NS and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID23596473
Molecular FormulaC24H18F5NS
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F5NS/c1-14-13-21(22-19(25)3-2-4-20(22)26)30-23(14)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-24(27,28)29/h2-12,14,23H,13H2,1H3
InChIKeyWHZVZEPQGCCDMY-UHFFFAOYSA-N
XLogP7.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 23596473) is 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is CC1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is WHZVZEPQGCCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NS/c1-14-13-21(22-19(25)3-2-4-20(22)26)30-23(14)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-24(27,28)29/h2-12,14,23H,13H2,1H3.
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 447.47 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 23596473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).