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

C23H16F5NS — CID 12009789

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H16F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyLSGVIIGKWBIPOS-HXUWFJFHSA-N
MW433.45 g/mol
LogP7.57
Rot. Bonds4

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

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12009789) has the molecular formula C23H16F5NS and a molecular weight of 433.45 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12009789
Molecular FormulaC23H16F5NS
Molecular Weight433.45 g/mol
Exact Mass433.09
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H16F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyLSGVIIGKWBIPOS-HXUWFJFHSA-N
XLogP7.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-(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
(2R)-2-[4-[4-(difluoromethylsulfinyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57543225

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 12009789) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(SC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is LSGVIIGKWBIPOS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16F5NS/c24-18-2-1-3-19(25)22(18)21-13-12-20(29-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30-23(26,27)28/h1-11,20H,12-13H2/t20-/m1/s1.
What are the key properties of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 433.45 g/mol, XLogP of 7.57, 4 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-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12009789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).