2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

C19H18FN3O2 — CID 129352397

IUPAC2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c20-14-7-5-13(6-8-14)18-9-15(24)10-23(18)19(25)11-22-12-21-16-3-1-2-4-17(16)22/h1-8,12,15,18,24H,9-11H2/t15-,18-/m1/s1
InChIKeyRTLHBIYFNVNJKA-CRAIPNDOSA-N
MW339.37 g/mol
LogP2.51
Rot. Bonds3

About 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 129352397) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID129352397
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c20-14-7-5-13(6-8-14)18-9-15(24)10-23(18)19(25)11-22-12-21-16-3-1-2-4-17(16)22/h1-8,12,15,18,24H,9-11H2/t15-,18-/m1/s1
InChIKeyRTLHBIYFNVNJKA-CRAIPNDOSA-N
XLogP2.51
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzimidazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352398
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346150
2-(benzimidazol-1-yl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102737800
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830
1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084517
1-[2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084516
2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 91779865
2-(benzimidazol-1-yl)-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355815

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 129352397) is 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is O=C(Cn1cnc2ccccc21)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is RTLHBIYFNVNJKA-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H18FN3O2/c20-14-7-5-13(6-8-14)18-9-15(24)10-23(18)19(25)11-22-12-21-16-3-1-2-4-17(16)22/h1-8,12,15,18,24H,9-11H2/t15-,18-/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 339.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).