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

C23H16F5NO2S — CID 12009792

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5NO2S/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)32(30,31)23(26,27)28/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyWFELGZQVTFQGNF-HXUWFJFHSA-N
MW465.44 g/mol
LogP6.25
Rot. Bonds4

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

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12009792) has the molecular formula C23H16F5NO2S and a molecular weight of 465.44 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12009792
Molecular FormulaC23H16F5NO2S
Molecular Weight465.44 g/mol
Exact Mass465.08
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5NO2S/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)32(30,31)23(26,27)28/h1-11,20H,12-13H2/t20-/m1/s1
InChIKeyWFELGZQVTFQGNF-HXUWFJFHSA-N
XLogP6.25
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 12009792) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is O=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is WFELGZQVTFQGNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16F5NO2S/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)32(30,31)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-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 465.44 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12009792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).