4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid

C22H22FN3O5 — CID 162798851

IUPAC4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc2nc(COC3CN(Cc4ccc(C(=O)O)cc4)CC3F)[nH]c2c1
InChIInChI=1S/C22H22FN3O5/c1-30-22(29)15-6-7-17-18(8-15)25-20(24-17)12-31-19-11-26(10-16(19)23)9-13-2-4-14(5-3-13)21(27)28/h2-8,16,19H,9-12H2,1H3,(H,24,25)(H,27,28)
InChIKeyLUVDZNRGACZYON-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.79
Rot. Bonds7

About 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid

4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 162798851) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID162798851
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc2nc(COC3CN(Cc4ccc(C(=O)O)cc4)CC3F)[nH]c2c1
InChIInChI=1S/C22H22FN3O5/c1-30-22(29)15-6-7-17-18(8-15)25-20(24-17)12-31-19-11-26(10-16(19)23)9-13-2-4-14(5-3-13)21(27)28/h2-8,16,19H,9-12H2,1H3,(H,24,25)(H,27,28)
InChIKeyLUVDZNRGACZYON-UHFFFAOYSA-N
XLogP2.79
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75410644
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410711
methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410523
4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410660
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410721
3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410715
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410733
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
CID 75410436
2-[[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-imidazo[4,5-c]pyridine
CID 162798643
6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
CID 75410638

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid (CID 162798851) is 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid is COC(=O)c1ccc2nc(COC3CN(Cc4ccc(C(=O)O)cc4)CC3F)[nH]c2c1.
What is the InChIKey of 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is LUVDZNRGACZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-30-22(29)15-6-7-17-18(8-15)25-20(24-17)12-31-19-11-26(10-16(19)23)9-13-2-4-14(5-3-13)21(27)28/h2-8,16,19H,9-12H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 427.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162798851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).