(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

C23H25FN4O2 — CID 87768823

IUPAC(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cccc32)C1
InChIInChI=1S/C23H25FN4O2/c1-2-27-13-5-8-18(15-27)28-20-10-4-9-19(24)22(20)25-23(28)17-7-3-6-16(14-17)11-12-21(29)26-30/h3-4,6-7,9-12,14,18,30H,2,5,8,13,15H2,1H3,(H,26,29)/b12-11+/t18-/m1/s1
InChIKeyMAYGBXOVZHOKSE-IENJSVCTSA-N
MW408.48 g/mol
LogP4.02
Rot. Bonds5

About (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87768823) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87768823
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cccc32)C1
InChIInChI=1S/C23H25FN4O2/c1-2-27-13-5-8-18(15-27)28-20-10-4-9-19(24)22(20)25-23(28)17-7-3-6-16(14-17)11-12-21(29)26-30/h3-4,6-7,9-12,14,18,30H,2,5,8,13,15H2,1H3,(H,26,29)/b12-11+/t18-/m1/s1
InChIKeyMAYGBXOVZHOKSE-IENJSVCTSA-N
XLogP4.02
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.02
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-[1-(1-ethylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10068980
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 59715947
(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
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4-methyl-5-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11453207
3-[3-[1-(1-ethylpiperidin-3-yl)-5-methyl-4-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72967329
(E)-N-hydroxy-3-[3-[1-(1-prop-2-enylpiperidin-3-yl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 59715945
(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87769399
(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one
CID 58787439
N-hydroxy-3-[5-[1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]-3-pyridinyl]prop-2-enamide
CID 90805949
(E)-3-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)prop-2-enamide
CID 115343588

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 87768823) is (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cccc32)C1.
What is the InChIKey of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is MAYGBXOVZHOKSE-IENJSVCTSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-2-27-13-5-8-18(15-27)28-20-10-4-9-19(24)22(20)25-23(28)17-7-3-6-16(14-17)11-12-21(29)26-30/h3-4,6-7,9-12,14,18,30H,2,5,8,13,15H2,1H3,(H,26,29)/b12-11+/t18-/m1/s1.
What are the key properties of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87768823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).