1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

C26H21F6NO3S — CID 157340212

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21F6NO3S/c27-20-7-9-22(10-8-20)37(35,36)33-15-21(28)14-24(33)25(34)12-4-18-13-17(3-11-23(18)29)16-1-5-19(6-2-16)26(30,31)32/h1-3,5-11,13,21,24H,4,12,14-15H2/t21-,24+/m1/s1
InChIKeyQKTOAMFTIXCGHN-QPPBQGQZSA-N
MW541.51 g/mol
LogP5.95
Rot. Bonds7

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (PubChem CID 157340212) has the molecular formula C26H21F6NO3S and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
PubChem CID157340212
Molecular FormulaC26H21F6NO3S
Molecular Weight541.51 g/mol
Exact Mass541.11
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21F6NO3S/c27-20-7-9-22(10-8-20)37(35,36)33-15-21(28)14-24(33)25(34)12-4-18-13-17(3-11-23(18)29)16-1-5-19(6-2-16)26(30,31)32/h1-3,5-11,13,21,24H,4,12,14-15H2/t21-,24+/m1/s1
InChIKeyQKTOAMFTIXCGHN-QPPBQGQZSA-N
XLogP5.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one (CID 157340212) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
The InChIKey is QKTOAMFTIXCGHN-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H21F6NO3S/c27-20-7-9-22(10-8-20)37(35,36)33-15-21(28)14-24(33)25(34)12-4-18-13-17(3-11-23(18)29)16-1-5-19(6-2-16)26(30,31)32/h1-3,5-11,13,21,24H,4,12,14-15H2/t21-,24+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one has a molecular weight of 541.51 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 157340212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).