(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide

C29H29FN6O5 — CID 25060842

IUPAC(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H29FN6O5/c1-33-12-14-34(15-13-33)16-17-41-27-18-24-25(19-26(27)36(39)40)35(38)29(32-24)21-5-9-23(10-6-21)31-28(37)11-4-20-2-7-22(30)8-3-20/h2-11,18-19,38H,12-17H2,1H3,(H,31,37)/b11-4+
InChIKeyLNDMSUBUIZTBRQ-NYYWCZLTSA-N
MW560.59 g/mol
LogP4.27
Rot. Bonds9

About (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide (PubChem CID 25060842) has the molecular formula C29H29FN6O5 and a molecular weight of 560.59 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
PubChem CID25060842
Molecular FormulaC29H29FN6O5
Molecular Weight560.59 g/mol
Exact Mass560.22
IUPAC Name(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H29FN6O5/c1-33-12-14-34(15-13-33)16-17-41-27-18-24-25(19-26(27)36(39)40)35(38)29(32-24)21-5-9-23(10-6-21)31-28(37)11-4-20-2-7-22(30)8-3-20/h2-11,18-19,38H,12-17H2,1H3,(H,31,37)/b11-4+
InChIKeyLNDMSUBUIZTBRQ-NYYWCZLTSA-N
XLogP4.27
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 25060844
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
CID 90890049
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136
N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 74424460
2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid
CID 67068817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide (CID 25060842) is (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide is CN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide?
The InChIKey is LNDMSUBUIZTBRQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C29H29FN6O5/c1-33-12-14-34(15-13-33)16-17-41-27-18-24-25(19-26(27)36(39)40)35(38)29(32-24)21-5-9-23(10-6-21)31-28(37)11-4-20-2-7-22(30)8-3-20/h2-11,18-19,38H,12-17H2,1H3,(H,31,37)/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 560.59 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 25060842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).