[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol

C15H18FN3O3S — CID 90405657

IUPAC[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C15H18FN3O3S/c1-18-8-15(17-10-18)23(21,22)19-6-12(9-20)14(7-19)11-2-4-13(16)5-3-11/h2-5,8,10,12,14,20H,6-7,9H2,1H3/t12-,14-/m1/s1
InChIKeyMWGFVAAPWNARCK-TZMCWYRMSA-N
MW339.39 g/mol
LogP0.96
Rot. Bonds4

About [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol

[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 90405657) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID90405657
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C15H18FN3O3S/c1-18-8-15(17-10-18)23(21,22)19-6-12(9-20)14(7-19)11-2-4-13(16)5-3-11/h2-5,8,10,12,14,20H,6-7,9H2,1H3/t12-,14-/m1/s1
InChIKeyMWGFVAAPWNARCK-TZMCWYRMSA-N
XLogP0.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
CID 90406385
2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine
CID 90406632
N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
CID 90405704
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783
4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 90407117
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 90405768
N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 90404385
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
CID 90404252
(3S,4R)-4-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90406543

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol (CID 90405657) is [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol is Cn1cnc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is MWGFVAAPWNARCK-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-18-8-15(17-10-18)23(21,22)19-6-12(9-20)14(7-19)11-2-4-13(16)5-3-11/h2-5,8,10,12,14,20H,6-7,9H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol?
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 339.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 90405657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).