(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

C22H22F2N4O2 — CID 59715959

IUPAC(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN1CCCC(n2c(-c3cc(/C=C/C(=O)NO)ccc3F)nc3cc(F)ccc32)C1
InChIInChI=1S/C22H22F2N4O2/c1-27-10-2-3-16(13-27)28-20-8-6-15(23)12-19(20)25-22(28)17-11-14(4-7-18(17)24)5-9-21(29)26-30/h4-9,11-12,16,30H,2-3,10,13H2,1H3,(H,26,29)/b9-5+
InChIKeyFVHVUXCDAOAPGN-WEVVVXLNSA-N
MW412.44 g/mol
LogP3.77
Rot. Bonds4

About (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 59715959) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID59715959
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN1CCCC(n2c(-c3cc(/C=C/C(=O)NO)ccc3F)nc3cc(F)ccc32)C1
InChIInChI=1S/C22H22F2N4O2/c1-27-10-2-3-16(13-27)28-20-8-6-15(23)12-19(20)25-22(28)17-11-14(4-7-18(17)24)5-9-21(29)26-30/h4-9,11-12,16,30H,2-3,10,13H2,1H3,(H,26,29)/b9-5+
InChIKeyFVHVUXCDAOAPGN-WEVVVXLNSA-N
XLogP3.77
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87769399
N-hydroxy-3-[5-[1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]-3-pyridinyl]prop-2-enamide
CID 90805949
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10068980
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768823
(E)-N-hydroxy-3-[3-[1-(1-prop-2-enylpiperidin-3-yl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 59715945
(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
CID 58787430
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768732
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,5-dimethylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11245600
3-[3-[1-(1-ethylpiperidin-3-yl)-4,5-dimethylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72767174
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
1-cyclobutyl-5-fluoro-2-methylbenzimidazole
CID 139518340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 59715959) is (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is CN1CCCC(n2c(-c3cc(/C=C/C(=O)NO)ccc3F)nc3cc(F)ccc32)C1.
What is the InChIKey of (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is FVHVUXCDAOAPGN-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-27-10-2-3-16(13-27)28-20-8-6-15(23)12-19(20)25-22(28)17-11-14(4-7-18(17)24)5-9-21(29)26-30/h4-9,11-12,16,30H,2-3,10,13H2,1H3,(H,26,29)/b9-5+.
What are the key properties of (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 412.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 59715959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).