7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide

C45H48FN11O4 — CID 118338309

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide
SMILESCN(CCO)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.O=C(NO)c1c(F)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C24H28N6O2.C21H20FN5O2/c1-29(9-10-31)20-12-17(22-23(27-13-26-22)21(20)24(25)32)15-7-8-19-18(11-15)28-14-30(19)16-5-3-2-4-6-16;22-15-9-14(19-20(24-10-23-19)18(15)21(28)26-29)12-6-7-17-16(8-12)25-11-27(17)13-4-2-1-3-5-13/h7-8,11-14,16,31H,2-6,9-10H2,1H3,(H2,25,32)(H,26,27);6-11,13,29H,1-5H2,(H,23,24)(H,26,28)
InChIKeyUUAFAYOSRPCJBP-UHFFFAOYSA-N
MW825.95 g/mol
LogP7.96
Rot. Bonds9

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide

7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide (PubChem CID 118338309) has the molecular formula C45H48FN11O4 and a molecular weight of 825.95 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide
PubChem CID118338309
Molecular FormulaC45H48FN11O4
Molecular Weight825.95 g/mol
Exact Mass825.39
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide
SMILESCN(CCO)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.O=C(NO)c1c(F)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C24H28N6O2.C21H20FN5O2/c1-29(9-10-31)20-12-17(22-23(27-13-26-22)21(20)24(25)32)15-7-8-19-18(11-15)28-14-30(19)16-5-3-2-4-6-16;22-15-9-14(19-20(24-10-23-19)18(15)21(28)26-29)12-6-7-17-16(8-12)25-11-27(17)13-4-2-1-3-5-13/h7-8,11-14,16,31H,2-6,9-10H2,1H3,(H2,25,32)(H,26,27);6-11,13,29H,1-5H2,(H,23,24)(H,26,28)
InChIKeyUUAFAYOSRPCJBP-UHFFFAOYSA-N
XLogP7.96
TPSA208.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 57.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide (CID 118338309) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide is CN(CCO)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.O=C(NO)c1c(F)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide?
The InChIKey is UUAFAYOSRPCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C21H20FN5O2/c1-29(9-10-31)20-12-17(22-23(27-13-26-22)21(20)24(25)32)15-7-8-19-18(11-15)28-14-30(19)16-5-3-2-4-6-16;22-15-9-14(19-20(24-10-23-19)18(15)21(28)26-29)12-6-7-17-16(8-12)25-11-27(17)13-4-2-1-3-5-13/h7-8,11-14,16,31H,2-6,9-10H2,1H3,(H2,25,32)(H,26,27);6-11,13,29H,1-5H2,(H,23,24)(H,26,28).
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide?
7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide has a molecular weight of 825.95 g/mol, XLogP of 7.96, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-N-hydroxy-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-hydroxyethyl(methyl)amino]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).