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

C23H16F5NOS — CID 12009795

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESO=S(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5NOS/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)31(30)23(26,27)28/h1-11,20H,12-13H2/t20-,31?/m1/s1
InChIKeyFHTWTBUMQWNVFJ-DXHYANOHSA-N
MW449.44 g/mol
LogP6.58
Rot. Bonds4

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

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12009795) has the molecular formula C23H16F5NOS and a molecular weight of 449.44 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12009795
Molecular FormulaC23H16F5NOS
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESO=S(c1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16F5NOS/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)31(30)23(26,27)28/h1-11,20H,12-13H2/t20-,31?/m1/s1
InChIKeyFHTWTBUMQWNVFJ-DXHYANOHSA-N
XLogP6.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 12009795) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is O=S(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-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is FHTWTBUMQWNVFJ-DXHYANOHSA-N. The full InChI is InChI=1S/C23H16F5NOS/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)31(30)23(26,27)28/h1-11,20H,12-13H2/t20-,31?/m1/s1.
What are the key properties of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 449.44 g/mol, XLogP of 6.58, 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-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12009795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).