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

C27H23F8NO2S — CID 118207998

IUPAC(3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)ccc1F
InChIInChI=1S/C27H23F8NO2S/c1-18-15-22(11-12-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-7-9-21(10-8-20)25(29,26(30,31)32)27(33,34)35/h2-12,15H,13-14,16-17H2,1H3/t24-/m0/s1
InChIKeyLMPXSNXRGUFDCH-DEOSSOPVSA-N
MW577.54 g/mol
LogP7.00
Rot. Bonds6

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

(3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (PubChem CID 118207998) has the molecular formula C27H23F8NO2S and a molecular weight of 577.54 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
PubChem CID118207998
Molecular FormulaC27H23F8NO2S
Molecular Weight577.54 g/mol
Exact Mass577.13
IUPAC Name(3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)ccc1F
InChIInChI=1S/C27H23F8NO2S/c1-18-15-22(11-12-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-7-9-21(10-8-20)25(29,26(30,31)32)27(33,34)35/h2-12,15H,13-14,16-17H2,1H3/t24-/m0/s1
InChIKeyLMPXSNXRGUFDCH-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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of (3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (CID 118207998) is (3R)-1-benzyl-3-(4-fluoro-3-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-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)ccc1F.
What is the InChIKey of (3R)-1-benzyl-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The InChIKey is LMPXSNXRGUFDCH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F8NO2S/c1-18-15-22(11-12-23(18)28)39(37,38)24(13-14-36(17-24)16-19-5-3-2-4-6-19)20-7-9-21(10-8-20)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-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
(3R)-1-benzyl-3-(4-fluoro-3-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-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 118207998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).