(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

C22H26F3NO3S — CID 148850210

IUPAC(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESCC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C22H26F3NO3S/c1-16(2)29-20-8-6-17(7-9-20)13-26-11-10-18(14-26)15-30(27,28)21-5-3-4-19(12-21)22(23,24)25/h3-9,12,16,18H,10-11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyOXHDKDRLZQOLBR-GOSISDBHSA-N
MW441.52 g/mol
LogP4.79
Rot. Bonds7

About (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 148850210) has the molecular formula C22H26F3NO3S and a molecular weight of 441.52 g/mol. Its IUPAC name is (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID148850210
Molecular FormulaC22H26F3NO3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESCC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C22H26F3NO3S/c1-16(2)29-20-8-6-17(7-9-20)13-26-11-10-18(14-26)15-30(27,28)21-5-3-4-19(12-21)22(23,24)25/h3-9,12,16,18H,10-11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyOXHDKDRLZQOLBR-GOSISDBHSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (CID 148850210) is (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is CC(C)Oc1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is OXHDKDRLZQOLBR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F3NO3S/c1-16(2)29-20-8-6-17(7-9-20)13-26-11-10-18(14-26)15-30(27,28)21-5-3-4-19(12-21)22(23,24)25/h3-9,12,16,18H,10-11,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 441.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-propan-2-yloxyphenyl)methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 148850210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).