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

C22H23FN4O2 — CID 87769399

IUPAC(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3cc(F)ccc32)C1
InChIInChI=1S/C22H23FN4O2/c1-26-11-3-6-18(14-26)27-20-9-8-17(23)13-19(20)24-22(27)16-5-2-4-15(12-16)7-10-21(28)25-29/h2,4-5,7-10,12-13,18,29H,3,6,11,14H2,1H3,(H,25,28)/b10-7+/t18-/m1/s1
InChIKeyHSDBLDBHBVBWMP-RUJXFNLJSA-N
MW394.45 g/mol
LogP3.63
Rot. Bonds4

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

(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87769399) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87769399
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3cc(F)ccc32)C1
InChIInChI=1S/C22H23FN4O2/c1-26-11-3-6-18(14-26)27-20-9-8-17(23)13-19(20)24-22(27)16-5-2-4-15(12-16)7-10-21(28)25-29/h2,4-5,7-10,12-13,18,29H,3,6,11,14H2,1H3,(H,25,28)/b10-7+/t18-/m1/s1
InChIKeyHSDBLDBHBVBWMP-RUJXFNLJSA-N
XLogP3.63
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.63
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-[4-fluoro-3-[5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 59715959
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)-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
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768823
(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
(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)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 59715947
3-[3-[1-(1-ethylpiperidin-3-yl)-5-methyl-4-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72967329
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4-methyl-5-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11453207

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 87769399) is (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is CN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3cc(F)ccc32)C1.
What is the InChIKey of (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HSDBLDBHBVBWMP-RUJXFNLJSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-26-11-3-6-18(14-26)27-20-9-8-17(23)13-19(20)24-22(27)16-5-2-4-15(12-16)7-10-21(28)25-29/h2,4-5,7-10,12-13,18,29H,3,6,11,14H2,1H3,(H,25,28)/b10-7+/t18-/m1/s1.
What are the key properties of (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 394.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87769399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).