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

C23H18F3NS — CID 71038097

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFCSc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H18F3NS/c24-14-28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-12-13-22(27-21)23-19(25)2-1-3-20(23)26/h1-11,21H,12-14H2/t21-/m1/s1
InChIKeyXWLVFKJMQJUSKX-OAQYLSRUSA-N
MW397.47 g/mol
LogP6.98
Rot. Bonds5

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

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 71038097) has the molecular formula C23H18F3NS and a molecular weight of 397.47 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID71038097
Molecular FormulaC23H18F3NS
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFCSc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H18F3NS/c24-14-28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-12-13-22(27-21)23-19(25)2-1-3-20(23)26/h1-11,21H,12-14H2/t21-/m1/s1
InChIKeyXWLVFKJMQJUSKX-OAQYLSRUSA-N
XLogP6.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 71038097) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is FCSc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is XWLVFKJMQJUSKX-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18F3NS/c24-14-28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-12-13-22(27-21)23-19(25)2-1-3-20(23)26/h1-11,21H,12-14H2/t21-/m1/s1.
What are the key properties of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 397.47 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 71038097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).