5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C23H17F4NS — CID 58915306

IUPAC5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1ccccc1C1=NC(c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H17F4NS/c24-20-4-2-1-3-19(20)22-14-13-21(28-22)17-7-5-15(6-8-17)16-9-11-18(12-10-16)29-23(25,26)27/h1-12,21H,13-14H2
InChIKeyAQABIMBEKZCPIA-UHFFFAOYSA-N
MW415.46 g/mol
LogP7.43
Rot. Bonds4

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

5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 58915306) has the molecular formula C23H17F4NS and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID58915306
Molecular FormulaC23H17F4NS
Molecular Weight415.46 g/mol
Exact Mass415.10
IUPAC Name5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1ccccc1C1=NC(c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H17F4NS/c24-20-4-2-1-3-19(20)22-14-13-21(28-22)17-7-5-15(6-8-17)16-9-11-18(12-10-16)29-23(25,26)27/h1-12,21H,13-14H2
InChIKeyAQABIMBEKZCPIA-UHFFFAOYSA-N
XLogP7.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 58915306) is 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1ccccc1C1=NC(c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is AQABIMBEKZCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NS/c24-20-4-2-1-3-19(20)22-14-13-21(28-22)17-7-5-15(6-8-17)16-9-11-18(12-10-16)29-23(25,26)27/h1-12,21H,13-14H2.
What are the key properties of 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 415.46 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58915306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).