2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid

C35H34F3N5O4 — CID 174197438

About 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 174197438) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid
• PubChem CID: 174197438
• Molecular Formula: C35H34F3N5O4
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.26
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid
• SMILES: N#CCCCCCCn1c(CN2CCC(Oc3ccc(F)c(OCc4ccc(C#N)cc4F)c3)CC2)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C35H34F3N5O4/c36-28-9-8-27(19-32(28)46-22-24-7-6-23(20-40)16-29(24)37)47-26-10-14-42(15-11-26)21-33-41-34-30(38)17-25(35(44)45)18-31(34)43(33)13-5-3-1-2-4-12-39/h6-9,16-19,26H,1-5,10-11,13-15,21-22H2,(H,44,45)
• InChIKey: LVQNTAVBPVNVRD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid (CID 174197438) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid is N#CCCCCCCn1c(CN2CCC(Oc3ccc(F)c(OCc4ccc(C#N)cc4F)c3)CC2)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid?

The InChIKey is LVQNTAVBPVNVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4/c36-28-9-8-27(19-32(28)46-22-24-7-6-23(20-40)16-29(24)37)47-26-10-14-42(15-11-26)21-33-41-34-30(38)17-25(35(44)45)18-31(34)43(33)13-5-3-1-2-4-12-39/h6-9,16-19,26H,1-5,10-11,13-15,21-22H2,(H,44,45).

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 645.68 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-(6-cyanohexyl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 174197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).