2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

C21H22FN3O3 — CID 75410721

IUPAC2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H22FN3O3/c1-13-2-4-16-17(6-13)24-21(23-16)11-26-20-10-25(9-15(20)22)8-14-3-5-18-19(7-14)28-12-27-18/h2-7,15,20H,8-12H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyOKAYUIMFDPTAFC-QRWLVFNGSA-N
MW383.42 g/mol
LogP3.34
Rot. Bonds5

About 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (PubChem CID 75410721) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
PubChem CID75410721
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H22FN3O3/c1-13-2-4-16-17(6-13)24-21(23-16)11-26-20-10-25(9-15(20)22)8-14-3-5-18-19(7-14)28-12-27-18/h2-7,15,20H,8-12H2,1H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyOKAYUIMFDPTAFC-QRWLVFNGSA-N
XLogP3.34
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410754
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410715
2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410716
N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75410644
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
CID 162798851
4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410660
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410755
6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
CID 75410638
2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 162821104
2-[[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-imidazo[4,5-c]pyridine
CID 162798643

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (CID 75410721) is 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The InChIKey is OKAYUIMFDPTAFC-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-2-4-16-17(6-13)24-21(23-16)11-26-20-10-25(9-15(20)22)8-14-3-5-18-19(7-14)28-12-27-18/h2-7,15,20H,8-12H2,1H3,(H,23,24)/t15-,20+/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole has a molecular weight of 383.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 75410721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).