2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine

C21H20F4N4O3S — CID 90404367

IUPAC2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](COc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F4N4O3S/c1-28-11-20(27-13-28)33(30,31)29-9-15(18(10-29)14-2-4-17(22)5-3-14)12-32-19-8-16(6-7-26-19)21(23,24)25/h2-8,11,13,15,18H,9-10,12H2,1H3/t15-,18-/m0/s1
InChIKeyJMOICTJFJYTTLA-YJBOKZPZSA-N
MW484.48 g/mol
LogP3.46
Rot. Bonds6

About 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine

2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine (PubChem CID 90404367) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine
PubChem CID90404367
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](COc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F4N4O3S/c1-28-11-20(27-13-28)33(30,31)29-9-15(18(10-29)14-2-4-17(22)5-3-14)12-32-19-8-16(6-7-26-19)21(23,24)25/h2-8,11,13,15,18H,9-10,12H2,1H3/t15-,18-/m0/s1
InChIKeyJMOICTJFJYTTLA-YJBOKZPZSA-N
XLogP3.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine (CID 90404367) is 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine is Cn1cnc(S(=O)(=O)N2C[C@@H](COc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine?
The InChIKey is JMOICTJFJYTTLA-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c1-28-11-20(27-13-28)33(30,31)29-9-15(18(10-29)14-2-4-17(22)5-3-14)12-32-19-8-16(6-7-26-19)21(23,24)25/h2-8,11,13,15,18H,9-10,12H2,1H3/t15-,18-/m0/s1.
What are the key properties of 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine?
2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 484.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 90404367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).