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

C23H17F4NO2S — CID 12009796

IUPAC(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)F
InChIInChI=1S/C23H17F4NO2S/c24-18-2-1-3-19(25)22(18)21-13-12-20(28-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)31(29,30)23(26)27/h1-11,20,23H,12-13H2/t20-/m1/s1
InChIKeyVXSFPVILLBCRPB-HXUWFJFHSA-N
MW447.45 g/mol
LogP5.95
Rot. Bonds5

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

(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 12009796) has the molecular formula C23H17F4NO2S and a molecular weight of 447.45 g/mol. Its IUPAC name is (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID12009796
Molecular FormulaC23H17F4NO2S
Molecular Weight447.45 g/mol
Exact Mass447.09
IUPAC Name(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)F
InChIInChI=1S/C23H17F4NO2S/c24-18-2-1-3-19(25)22(18)21-13-12-20(28-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)31(29,30)23(26)27/h1-11,20,23H,12-13H2/t20-/m1/s1
InChIKeyVXSFPVILLBCRPB-HXUWFJFHSA-N
XLogP5.95
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (CID 12009796) is (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is O=S(=O)(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)F.
What is the InChIKey of (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is VXSFPVILLBCRPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17F4NO2S/c24-18-2-1-3-19(25)22(18)21-13-12-20(28-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)31(29,30)23(26)27/h1-11,20,23H,12-13H2/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 447.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12009796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).