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

C23H15F6NS — CID 58915224

IUPAC2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1cc(F)c(C2=NC(c3ccc(-c4ccc(SC(F)(F)F)cc4)cc3)CC2)c(F)c1
InChIInChI=1S/C23H15F6NS/c24-16-11-18(25)22(19(26)12-16)21-10-9-20(30-21)15-3-1-13(2-4-15)14-5-7-17(8-6-14)31-23(27,28)29/h1-8,11-12,20H,9-10H2
InChIKeyKBEDHDBFGFPVNK-UHFFFAOYSA-N
MW451.44 g/mol
LogP7.71
Rot. Bonds4

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

2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 58915224) has the molecular formula C23H15F6NS and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID58915224
Molecular FormulaC23H15F6NS
Molecular Weight451.44 g/mol
Exact Mass451.08
IUPAC Name2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1cc(F)c(C2=NC(c3ccc(-c4ccc(SC(F)(F)F)cc4)cc3)CC2)c(F)c1
InChIInChI=1S/C23H15F6NS/c24-16-11-18(25)22(19(26)12-16)21-10-9-20(30-21)15-3-1-13(2-4-15)14-5-7-17(8-6-14)31-23(27,28)29/h1-8,11-12,20H,9-10H2
InChIKeyKBEDHDBFGFPVNK-UHFFFAOYSA-N
XLogP7.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-thiazole
CID 9802173
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009789
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009792
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009795
(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 12009796
5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
CID 12979406
2-(2,6-Difluorophenyl)-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-thiazole
CID 20668727
N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine
CID 20728938
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596473
5-(2-chloro-6-fluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596501
5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596503
(2R)-2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57543223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole (CID 58915224) is 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole is Fc1cc(F)c(C2=NC(c3ccc(-c4ccc(SC(F)(F)F)cc4)cc3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is KBEDHDBFGFPVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6NS/c24-16-11-18(25)22(19(26)12-16)21-10-9-20(30-21)15-3-1-13(2-4-15)14-5-7-17(8-6-14)31-23(27,28)29/h1-8,11-12,20H,9-10H2.
What are the key properties of 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 451.44 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58915224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).