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

C27H25F4NO3S — CID 149024850

IUPAC(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F4NO3S/c1-18(20-4-2-5-21(17-20)19-7-9-22(10-8-19)27(29,30)31)16-26(33)25-6-3-15-32(25)36(34,35)24-13-11-23(28)12-14-24/h2,4-5,7-14,17-18,25H,3,6,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyQEEPYVJBAYGIOQ-BVZFJXPGSA-N
MW519.56 g/mol
LogP6.43
Rot. Bonds7

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

(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one (PubChem CID 149024850) has the molecular formula C27H25F4NO3S and a molecular weight of 519.56 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
PubChem CID149024850
Molecular FormulaC27H25F4NO3S
Molecular Weight519.56 g/mol
Exact Mass519.15
IUPAC Name(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F4NO3S/c1-18(20-4-2-5-21(17-20)19-7-9-22(10-8-19)27(29,30)31)16-26(33)25-6-3-15-32(25)36(34,35)24-13-11-23(28)12-14-24/h2,4-5,7-14,17-18,25H,3,6,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyQEEPYVJBAYGIOQ-BVZFJXPGSA-N
XLogP6.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]phenyl]hexan-2-one
CID 57665978
5-Methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]phenyl]hexan-2-one
CID 57665983
2-[Bis(4-fluorophenyl)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 90900253
2-[Bis(4-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-one
CID 90937513
2-[Bis(4-fluorophenyl)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-4-one
CID 91015542
2-[Bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 91159378
2-[Bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 91178153
2-[Bis(4-fluorophenyl)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-one
CID 91262920
2-[Bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 91333469
2-[Bis(4-fluorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
CID 91408515
2-[Bis(4-fluorophenyl)methyl]-1-(2,5-difluorophenyl)sulfonylpiperidin-4-one
CID 91443928
3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147423774

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The IUPAC name of (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one (CID 149024850) is (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one.
What is the SMILES notation for (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The canonical SMILES for (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one is C[C@@H](CC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
The InChIKey is QEEPYVJBAYGIOQ-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H25F4NO3S/c1-18(20-4-2-5-21(17-20)19-7-9-22(10-8-19)27(29,30)31)16-26(33)25-6-3-15-32(25)36(34,35)24-13-11-23(28)12-14-24/h2,4-5,7-14,17-18,25H,3,6,15-16H2,1H3/t18-,25-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one?
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one has a molecular weight of 519.56 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 149024850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).