[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone

C19H18FN3O2 — CID 75410436

IUPAC[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H18FN3O2/c20-14-10-23(19(24)13-6-2-1-3-7-13)11-17(14)25-12-18-21-15-8-4-5-9-16(15)22-18/h1-9,14,17H,10-12H2,(H,21,22)/t14-,17+/m1/s1
InChIKeyWJWDEIJSEZJGCV-PBHICJAKSA-N
MW339.37 g/mol
LogP2.94
Rot. Bonds4

About [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone

[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone (PubChem CID 75410436) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
PubChem CID75410436
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H18FN3O2/c20-14-10-23(19(24)13-6-2-1-3-7-13)11-17(14)25-12-18-21-15-8-4-5-9-16(15)22-18/h1-9,14,17H,10-12H2,(H,21,22)/t14-,17+/m1/s1
InChIKeyWJWDEIJSEZJGCV-PBHICJAKSA-N
XLogP2.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
2-[(1-benzoyl-4-fluoropyrrolidin-3-yl)oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162802368
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 75410441
methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410523
2-[[4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162798056
methyl 2-[2-[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-2-oxoethoxy]acetate
CID 162852967
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 75410416
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
CID 162798851
6-[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
CID 162798316
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 44783361

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone (CID 75410436) is [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone?
The InChIKey is WJWDEIJSEZJGCV-PBHICJAKSA-N. The full InChI is InChI=1S/C19H18FN3O2/c20-14-10-23(19(24)13-6-2-1-3-7-13)11-17(14)25-12-18-21-15-8-4-5-9-16(15)22-18/h1-9,14,17H,10-12H2,(H,21,22)/t14-,17+/m1/s1.
What are the key properties of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone?
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone has a molecular weight of 339.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 75410436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).