4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

C22H21F4N3O4S — CID 90406660

IUPAC4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@H](COc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21F4N3O4S/c1-28-12-21(27-14-28)34(30,31)29-10-16(20(11-29)15-5-7-17(23)8-6-15)13-32-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,12,14,16,20H,10-11,13H2,1H3/t16-,20-/m1/s1
InChIKeyMLLFERRZXWMXRQ-OXQOHEQNSA-N
MW499.49 g/mol
LogP3.94
Rot. Bonds7

About 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 90406660) has the molecular formula C22H21F4N3O4S and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID90406660
Molecular FormulaC22H21F4N3O4S
Molecular Weight499.49 g/mol
Exact Mass499.12
IUPAC Name4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@H](COc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21F4N3O4S/c1-28-12-21(27-14-28)34(30,31)29-10-16(20(11-29)15-5-7-17(23)8-6-15)13-32-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,12,14,16,20H,10-11,13H2,1H3/t16-,20-/m1/s1
InChIKeyMLLFERRZXWMXRQ-OXQOHEQNSA-N
XLogP3.94
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 90406660) is 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2C[C@H](COc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is MLLFERRZXWMXRQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H21F4N3O4S/c1-28-12-21(27-14-28)34(30,31)29-10-16(20(11-29)15-5-7-17(23)8-6-15)13-32-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,12,14,16,20H,10-11,13H2,1H3/t16-,20-/m1/s1.
What are the key properties of 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 499.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 90406660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).