4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid

C37H32ClF3N4O4 — CID 174197023

About 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid

4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (PubChem CID 174197023) has the molecular formula C37H32ClF3N4O4 and a molecular weight of 689.13 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• PubChem CID: 174197023
• Molecular Formula: C37H32ClF3N4O4
• Molecular Weight: 689.13 g/mol
• Exact Mass: 688.21
• IUPAC Name: 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)c4)CC3)nc3c(F)cc(C4C#CC4C(=O)O)cc32)CC1
• InChI: InChI=1S/C37H32ClF3N4O4/c38-24-1-6-33(30(40)18-24)48-20-23-15-26(2-5-29(23)39)49-25-7-13-44(14-8-25)19-34-43-35-31(41)16-22(27-3-4-28(27)36(46)47)17-32(35)45(34)21-37(9-10-37)11-12-42/h1-2,5-6,15-18,25,27-28H,7-11,13-14,19-21H2,(H,46,47)
• InChIKey: AYPXLHKFODUMFX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.13
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

The IUPAC name of 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174197023) is 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

The canonical SMILES for 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)c4)CC3)nc3c(F)cc(C4C#CC4C(=O)O)cc32)CC1.

What is the InChIKey of 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

The InChIKey is AYPXLHKFODUMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF3N4O4/c38-24-1-6-33(30(40)18-24)48-20-23-15-26(2-5-29(23)39)49-25-7-13-44(14-8-25)19-34-43-35-31(41)16-22(27-3-4-28(27)36(46)47)17-32(35)45(34)21-37(9-10-37)11-12-42/h1-2,5-6,15-18,25,27-28H,7-11,13-14,19-21H2,(H,46,47).

What are the key properties of 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid has a molecular weight of 689.13 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is sourced from PubChem (CID 174197023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).