(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

C23H23F3N4O2 — CID 59715947

IUPAC(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cc(F)c(F)c32)C1
InChIInChI=1S/C23H23F3N4O2/c1-2-29-10-4-7-16(13-29)30-22-20(26)17(24)12-18(25)21(22)27-23(30)15-6-3-5-14(11-15)8-9-19(31)28-32/h3,5-6,8-9,11-12,16,32H,2,4,7,10,13H2,1H3,(H,28,31)/b9-8+
InChIKeyQQBQBMQQYYTXLB-CMDGGOBGSA-N
MW444.46 g/mol
LogP4.30
Rot. Bonds5

About (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 59715947) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID59715947
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cc(F)c(F)c32)C1
InChIInChI=1S/C23H23F3N4O2/c1-2-29-10-4-7-16(13-29)30-22-20(26)17(24)12-18(25)21(22)27-23(30)15-6-3-5-14(11-15)8-9-19(31)28-32/h3,5-6,8-9,11-12,16,32H,2,4,7,10,13H2,1H3,(H,28,31)/b9-8+
InChIKeyQQBQBMQQYYTXLB-CMDGGOBGSA-N
XLogP4.30
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768732
(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-(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)-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)-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
(E)-3-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)prop-2-enamide
CID 115343588
(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
CID 58787430

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 59715947) is (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is CCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)cc(F)c(F)c32)C1.
What is the InChIKey of (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is QQBQBMQQYYTXLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-29-10-4-7-16(13-29)30-22-20(26)17(24)12-18(25)21(22)27-23(30)15-6-3-5-14(11-15)8-9-19(31)28-32/h3,5-6,8-9,11-12,16,32H,2,4,7,10,13H2,1H3,(H,28,31)/b9-8+.
What are the key properties of (E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 444.46 g/mol, XLogP of 4.30, 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-(1-ethylpiperidin-3-yl)-4,6,7-trifluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 59715947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).