1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one

C28H27F4NO3S — CID 158447334

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
SMILESCC(C)(CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F4NO3S/c1-27(2,22-6-3-5-20(17-22)19-8-10-21(11-9-19)28(30,31)32)18-26(34)25-7-4-16-33(25)37(35,36)24-14-12-23(29)13-15-24/h3,5-6,8-15,17,25H,4,7,16,18H2,1-2H3/t25-/m0/s1
InChIKeyHDNXZYDHVUYRQS-VWLOTQADSA-N
MW533.59 g/mol
LogP6.60
Rot. Bonds7

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one (PubChem CID 158447334) has the molecular formula C28H27F4NO3S and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
PubChem CID158447334
Molecular FormulaC28H27F4NO3S
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
SMILESCC(C)(CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F4NO3S/c1-27(2,22-6-3-5-20(17-22)19-8-10-21(11-9-19)28(30,31)32)18-26(34)25-7-4-16-33(25)37(35,36)24-14-12-23(29)13-15-24/h3,5-6,8-15,17,25H,4,7,16,18H2,1-2H3/t25-/m0/s1
InChIKeyHDNXZYDHVUYRQS-VWLOTQADSA-N
XLogP6.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
CID 123479912
3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147423774
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
CID 147702160
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381
3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 148623599
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
CID 149476292
1-[(2S)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 149559286
1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245442
1-[(2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245443
4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
CID 157256028

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one (CID 158447334) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one is CC(C)(CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The InChIKey is HDNXZYDHVUYRQS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27F4NO3S/c1-27(2,22-6-3-5-20(17-22)19-8-10-21(11-9-19)28(30,31)32)18-26(34)25-7-4-16-33(25)37(35,36)24-14-12-23(29)13-15-24/h3,5-6,8-15,17,25H,4,7,16,18H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one has a molecular weight of 533.59 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 158447334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).