2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C37H40FN5O5 — CID 11308288

IUPAC2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C37H40FN5O5/c1-24(44)40-16-18-41(19-17-40)33-14-10-28(42-15-5-8-35(42)45)20-26(33)23-48-29-11-12-30(31(38)22-29)36-39-32-21-25(37(46)47)9-13-34(32)43(36)27-6-3-2-4-7-27/h9-14,20-22,27H,2-8,15-19,23H2,1H3,(H,46,47)
InChIKeyDOWXBZURQVMDGL-UHFFFAOYSA-N
MW653.76 g/mol
LogP6.42
Rot. Bonds8

About 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11308288) has the molecular formula C37H40FN5O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11308288
Molecular FormulaC37H40FN5O5
Molecular Weight653.76 g/mol
Exact Mass653.30
IUPAC Name2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C37H40FN5O5/c1-24(44)40-16-18-41(19-17-40)33-14-10-28(42-15-5-8-35(42)45)20-26(33)23-48-29-11-12-30(31(38)22-29)36-39-32-21-25(37(46)47)9-13-34(32)43(36)27-6-3-2-4-7-27/h9-14,20-22,27H,2-8,15-19,23H2,1H3,(H,46,47)
InChIKeyDOWXBZURQVMDGL-UHFFFAOYSA-N
XLogP6.42
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11308288) is 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1.
What is the InChIKey of 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is DOWXBZURQVMDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O5/c1-24(44)40-16-18-41(19-17-40)33-14-10-28(42-15-5-8-35(42)45)20-26(33)23-48-29-11-12-30(31(38)22-29)36-39-32-21-25(37(46)47)9-13-34(32)43(36)27-6-3-2-4-7-27/h9-14,20-22,27H,2-8,15-19,23H2,1H3,(H,46,47).
What are the key properties of 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 653.76 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11308288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).