4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

C22H20F5N3O3S — CID 90407117

IUPAC4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CC(COc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F5N3O3S/c1-29-11-21(28-13-29)34(31,32)30-9-15(18(10-30)14-2-4-16(23)5-3-14)12-33-17-6-7-20(24)19(8-17)22(25,26)27/h2-8,11,13,15,18H,9-10,12H2,1H3
InChIKeyHJEFBERLKSJVSN-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.20
Rot. Bonds6

About 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 90407117) has the molecular formula C22H20F5N3O3S and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID90407117
Molecular FormulaC22H20F5N3O3S
Molecular Weight501.48 g/mol
Exact Mass501.11
IUPAC Name4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CC(COc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F5N3O3S/c1-29-11-21(28-13-29)34(31,32)30-9-15(18(10-30)14-2-4-16(23)5-3-14)12-33-17-6-7-20(24)19(8-17)22(25,26)27/h2-8,11,13,15,18H,9-10,12H2,1H3
InChIKeyHJEFBERLKSJVSN-UHFFFAOYSA-N
XLogP4.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 90407117) is 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2CC(COc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is HJEFBERLKSJVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3S/c1-29-11-21(28-13-29)34(31,32)30-9-15(18(10-30)14-2-4-16(23)5-3-14)12-33-17-6-7-20(24)19(8-17)22(25,26)27/h2-8,11,13,15,18H,9-10,12H2,1H3.
What are the key properties of 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 501.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 90407117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).