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

C38H34FN5O4 — CID 174197043

About 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid

4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (PubChem CID 174197043) has the molecular formula C38H34FN5O4 and a molecular weight of 643.72 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• PubChem CID: 174197043
• Molecular Formula: C38H34FN5O4
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.26
• IUPAC Name: 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)nc3ccc(C4C#CC4C(=O)O)cc32)CC1
• InChI: InChI=1S/C38H34FN5O4/c39-32-19-25(21-41)4-9-35(32)47-23-26-2-1-3-29(18-26)48-28-10-16-43(17-11-28)22-36-42-33-8-5-27(30-6-7-31(30)37(45)46)20-34(33)44(36)24-38(12-13-38)14-15-40/h1-5,8-9,18-20,28,30-31H,10-14,16-17,22-24H2,(H,45,46)
• InChIKey: IXPCJPBEXKFADZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid?

The IUPAC name of 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174197043) is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)nc3ccc(C4C#CC4C(=O)O)cc32)CC1.

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

The InChIKey is IXPCJPBEXKFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN5O4/c39-32-19-25(21-41)4-9-35(32)47-23-26-2-1-3-29(18-26)48-28-10-16-43(17-11-28)22-36-42-33-8-5-27(30-6-7-31(30)37(45)46)20-34(33)44(36)24-38(12-13-38)14-15-40/h1-5,8-9,18-20,28,30-31H,10-14,16-17,22-24H2,(H,45,46).

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

4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid has a molecular weight of 643.72 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is sourced from PubChem (CID 174197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).