2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid

C34H31F2N5O4 — CID 170938551

About 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 170938551) has the molecular formula C34H31F2N5O4 and a molecular weight of 611.65 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid
• PubChem CID: 170938551
• Molecular Formula: C34H31F2N5O4
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.23
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)nc3c(F)cc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C34H31F2N5O4/c35-27-15-22(18-38)4-5-30(27)44-20-23-2-1-3-26(14-23)45-25-6-12-40(13-7-25)19-31-39-32-28(36)16-24(33(42)43)17-29(32)41(31)21-34(8-9-34)10-11-37/h1-5,14-17,25H,6-10,12-13,19-21H2,(H,42,43)
• InChIKey: ZYWSVJRBZPMIQK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid (CID 170938551) is 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)nc3c(F)cc(C(=O)O)cc32)CC1.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid?

The InChIKey is ZYWSVJRBZPMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O4/c35-27-15-22(18-38)4-5-30(27)44-20-23-2-1-3-26(14-23)45-25-6-12-40(13-7-25)19-31-39-32-28(36)16-24(33(42)43)17-29(32)41(31)21-34(8-9-34)10-11-37/h1-5,14-17,25H,6-10,12-13,19-21H2,(H,42,43).

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 611.65 g/mol, XLogP of 6.20, 11 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-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 170938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).