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

C24H19ClF3NS — CID 23596503

IUPAC5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19ClF3NS/c1-15-14-22(20-4-2-3-5-21(20)25)29-23(15)18-8-6-16(7-9-18)17-10-12-19(13-11-17)30-24(26,27)28/h2-13,15,23H,14H2,1H3
InChIKeyVLMPLUOKFFFSOO-UHFFFAOYSA-N
MW445.94 g/mol
LogP8.19
Rot. Bonds4

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

5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 23596503) has the molecular formula C24H19ClF3NS and a molecular weight of 445.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID23596503
Molecular FormulaC24H19ClF3NS
Molecular Weight445.94 g/mol
Exact Mass445.09
IUPAC Name5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19ClF3NS/c1-15-14-22(20-4-2-3-5-21(20)25)29-23(15)18-8-6-16(7-9-18)17-10-12-19(13-11-17)30-24(26,27)28/h2-13,15,23H,14H2,1H3
InChIKeyVLMPLUOKFFFSOO-UHFFFAOYSA-N
XLogP8.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 23596503) is 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is CC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is VLMPLUOKFFFSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NS/c1-15-14-22(20-4-2-3-5-21(20)25)29-23(15)18-8-6-16(7-9-18)17-10-12-19(13-11-17)30-24(26,27)28/h2-13,15,23H,14H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 445.94 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 23596503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).