(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

C27H23F8NO2S — CID 118208171

IUPAC(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESCc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C27H23F8NO2S/c1-18-7-12-22(15-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-8-10-21(11-9-20)25(29,26(30,31)32)27(33,34)35/h2-12,15H,13-14,16-17H2,1H3/t24-/m0/s1
InChIKeyILLRVKROEYFTAD-DEOSSOPVSA-N
MW577.54 g/mol
LogP7.00
Rot. Bonds6

About (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (PubChem CID 118208171) has the molecular formula C27H23F8NO2S and a molecular weight of 577.54 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
PubChem CID118208171
Molecular FormulaC27H23F8NO2S
Molecular Weight577.54 g/mol
Exact Mass577.13
IUPAC Name(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESCc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C27H23F8NO2S/c1-18-7-12-22(15-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-8-10-21(11-9-20)25(29,26(30,31)32)27(33,34)35/h2-12,15H,13-14,16-17H2,1H3/t24-/m0/s1
InChIKeyILLRVKROEYFTAD-DEOSSOPVSA-N
XLogP7.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (CID 118208171) is (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is Cc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The InChIKey is ILLRVKROEYFTAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F8NO2S/c1-18-7-12-22(15-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-8-10-21(11-9-20)25(29,26(30,31)32)27(33,34)35/h2-12,15H,13-14,16-17H2,1H3/t24-/m0/s1.
What are the key properties of (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine has a molecular weight of 577.54 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 118208171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).