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

C37H33ClF2N4O4 — CID 174197017

About 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (PubChem CID 174197017) has the molecular formula C37H33ClF2N4O4 and a molecular weight of 671.14 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• PubChem CID: 174197017
• Molecular Formula: C37H33ClF2N4O4
• Molecular Weight: 671.14 g/mol
• Exact Mass: 670.22
• IUPAC Name: 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)c4)CC3)nc3c(F)cc(C4C#CC4C(=O)O)cc32)CC1
• InChI: InChI=1S/C37H33ClF2N4O4/c38-25-4-7-33(30(39)19-25)47-21-23-2-1-3-27(16-23)48-26-8-14-43(15-9-26)20-34-42-35-31(40)17-24(28-5-6-29(28)36(45)46)18-32(35)44(34)22-37(10-11-37)12-13-41/h1-4,7,16-19,26,28-29H,8-12,14-15,20-22H2,(H,45,46)
• InChIKey: NKURLWMNWMIHPB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.14
LogP ≤ 5	7.09
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]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174197017) is 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

The InChIKey is NKURLWMNWMIHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF2N4O4/c38-25-4-7-33(30(39)19-25)47-21-23-2-1-3-27(16-23)48-26-8-14-43(15-9-26)20-34-42-35-31(40)17-24(28-5-6-29(28)36(45)46)18-32(35)44(34)22-37(10-11-37)12-13-41/h1-4,7,16-19,26,28-29H,8-12,14-15,20-22H2,(H,45,46).

What are the key properties of 4-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid has a molecular weight of 671.14 g/mol, XLogP of 7.09, 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]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is sourced from PubChem (CID 174197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).