2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C34H35F2N3O5 — CID 166094990

About 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166094990) has the molecular formula C34H35F2N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166094990
• Molecular Formula: C34H35F2N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(F)ccc1[C@H]1COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)c2O1
• InChI: InChI=1S/C34H35F2N3O5/c1-42-29-16-23(36)6-7-25(29)30-18-43-28-4-2-3-24(32(28)44-30)21-9-13-38(14-10-21)17-31-37-26-8-5-22(33(40)41)15-27(26)39(31)20-34(19-35)11-12-34/h2-8,15-16,21,30H,9-14,17-20H2,1H3,(H,40,41)/t30-/m1/s1
• InChIKey: HIKTYLMNYQCQEB-SSEXGKCCSA-N
• XLogP: 6.52
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 166094990) is 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is COc1cc(F)ccc1[C@H]1COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)c2O1.

What is the InChIKey of 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HIKTYLMNYQCQEB-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H35F2N3O5/c1-42-29-16-23(36)6-7-25(29)30-18-43-28-4-2-3-24(32(28)44-30)21-9-13-38(14-10-21)17-31-37-26-8-5-22(33(40)41)15-27(26)39(31)20-34(19-35)11-12-34/h2-8,15-16,21,30H,9-14,17-20H2,1H3,(H,40,41)/t30-/m1/s1.

What are the key properties of 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).