1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C36H40FN5O4 — CID 11262109

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCN1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C36H40FN5O4/c1-39-16-18-40(19-17-39)32-14-10-27(41-15-5-8-34(41)43)20-25(32)23-46-28-11-12-29(30(37)22-28)35-38-31-21-24(36(44)45)9-13-33(31)42(35)26-6-3-2-4-7-26/h9-14,20-22,26H,2-8,15-19,23H2,1H3,(H,44,45)
InChIKeyWOIIVEVXEPTMNW-UHFFFAOYSA-N
MW625.75 g/mol
LogP6.50
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11262109) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11262109
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCN1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C36H40FN5O4/c1-39-16-18-40(19-17-39)32-14-10-27(41-15-5-8-34(41)43)20-25(32)23-46-28-11-12-29(30(37)22-28)35-38-31-21-24(36(44)45)9-13-33(31)42(35)26-6-3-2-4-7-26/h9-14,20-22,26H,2-8,15-19,23H2,1H3,(H,44,45)
InChIKeyWOIIVEVXEPTMNW-UHFFFAOYSA-N
XLogP6.50
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.50
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 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11262109) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is CN1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)CC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is WOIIVEVXEPTMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-39-16-18-40(19-17-39)32-14-10-27(41-15-5-8-34(41)43)20-25(32)23-46-28-11-12-29(30(37)22-28)35-38-31-21-24(36(44)45)9-13-33(31)42(35)26-6-3-2-4-7-26/h9-14,20-22,26H,2-8,15-19,23H2,1H3,(H,44,45).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 625.75 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11262109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).