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

C20H20FN3O3 — CID 75410441

IUPAC[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H20FN3O3/c1-26-17-9-5-2-6-13(17)20(25)24-10-14(21)18(11-24)27-12-19-22-15-7-3-4-8-16(15)23-19/h2-9,14,18H,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyPHRFPCXLPUKZIZ-KDOFPFPSSA-N
MW369.40 g/mol
LogP2.95
Rot. Bonds5

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

[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 75410441) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID75410441
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H20FN3O3/c1-26-17-9-5-2-6-13(17)20(25)24-10-14(21)18(11-24)27-12-19-22-15-7-3-4-8-16(15)23-19/h2-9,14,18H,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyPHRFPCXLPUKZIZ-KDOFPFPSSA-N
XLogP2.95
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
CID 75410436
[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
methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410523
methyl 2-[2-[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-2-oxoethoxy]acetate
CID 162852967
(3-ethoxyazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 123539708
2-[[4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162798056
(2-methoxyphenyl)-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]methanone
CID 119101597
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 75410416
[3-[(3-fluoro-4-methoxyphenyl)methoxy]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 53089696
6-[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
CID 162798316

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone (CID 75410441) is [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)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]-(2-methoxyphenyl)methanone?
The InChIKey is PHRFPCXLPUKZIZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-26-17-9-5-2-6-13(17)20(25)24-10-14(21)18(11-24)27-12-19-22-15-7-3-4-8-16(15)23-19/h2-9,14,18H,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1.
What are the key properties of [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 369.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 75410441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).