2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H44FN5O5 — CID 142999641

About 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 142999641) has the molecular formula C38H44FN5O5 and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• PubChem CID: 142999641
• Molecular Formula: C38H44FN5O5
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.33
• IUPAC Name: 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• SMILES: CC(=O)NC1CCN(c2ccc(N3CCCC3=O)cc2COC2C=C(F)C(c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)=CC2)CC1
• InChI: InChI=1S/C38H44FN5O5/c1-24(45)40-27-15-18-42(19-16-27)34-14-10-29(43-17-5-8-36(43)46)20-26(34)23-49-30-11-12-31(32(39)22-30)37-41-33-21-25(38(47)48)9-13-35(33)44(37)28-6-3-2-4-7-28/h9-10,12-14,20-22,27-28,30H,2-8,11,15-19,23H2,1H3,(H,40,45)(H,47,48)
• InChIKey: WVHXJISVMCHGPB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 142999641) is 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)NC1CCN(c2ccc(N3CCCC3=O)cc2COC2C=C(F)C(c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)=CC2)CC1.

What is the InChIKey of 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The InChIKey is WVHXJISVMCHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN5O5/c1-24(45)40-27-15-18-42(19-16-27)34-14-10-29(43-17-5-8-36(43)46)20-26(34)23-49-30-11-12-31(32(39)22-30)37-41-33-21-25(38(47)48)9-13-35(33)44(37)28-6-3-2-4-7-28/h9-10,12-14,20-22,27-28,30H,2-8,11,15-19,23H2,1H3,(H,40,45)(H,47,48).

What are the key properties of 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 669.80 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 142999641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).