(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine

C19H20F3NO3S — CID 166100713

IUPAC(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
SMILESCS(=O)(=O)c1ccc([C@@H]2CNC[C@H]2OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)16-8-4-14(5-9-16)17-10-23-11-18(17)26-12-13-2-6-15(7-3-13)19(20,21)22/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m0/s1
InChIKeyMGJFLRGQLAMWTH-ZWKOTPCHSA-N
MW399.43 g/mol
LogP3.38
Rot. Bonds5

About (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine

(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine (PubChem CID 166100713) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
PubChem CID166100713
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
SMILESCS(=O)(=O)c1ccc([C@@H]2CNC[C@H]2OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)16-8-4-14(5-9-16)17-10-23-11-18(17)26-12-13-2-6-15(7-3-13)19(20,21)22/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m0/s1
InChIKeyMGJFLRGQLAMWTH-ZWKOTPCHSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The IUPAC name of (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine (CID 166100713) is (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine.
What is the SMILES notation for (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The canonical SMILES for (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine is CS(=O)(=O)c1ccc([C@@H]2CNC[C@H]2OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The InChIKey is MGJFLRGQLAMWTH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-27(24,25)16-8-4-14(5-9-16)17-10-23-11-18(17)26-12-13-2-6-15(7-3-13)19(20,21)22/h2-9,17-18,23H,10-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine has a molecular weight of 399.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine is sourced from PubChem (CID 166100713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).