(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

C23H22F4N4O2 — CID 87768732

IUPAC(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)c(F)c(F)c(F)c32)C1
InChIInChI=1S/C23H22F4N4O2/c1-2-30-10-4-7-15(12-30)31-22-20(27)18(25)17(24)19(26)21(22)28-23(31)14-6-3-5-13(11-14)8-9-16(32)29-33/h3,5-6,8-9,11,15,33H,2,4,7,10,12H2,1H3,(H,29,32)/b9-8+/t15-/m1/s1
InChIKeyBEWMTDXOBGUAJI-XVJNWHFHSA-N
MW462.45 g/mol
LogP4.44
Rot. Bonds5

About (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87768732) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87768732
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)c(F)c(F)c(F)c32)C1
InChIInChI=1S/C23H22F4N4O2/c1-2-30-10-4-7-15(12-30)31-22-20(27)18(25)17(24)19(26)21(22)28-23(31)14-6-3-5-13(11-14)8-9-16(32)29-33/h3,5-6,8-9,11,15,33H,2,4,7,10,12H2,1H3,(H,29,32)/b9-8+/t15-/m1/s1
InChIKeyBEWMTDXOBGUAJI-XVJNWHFHSA-N
XLogP4.44
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide (CID 87768732) is (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3c(F)c(F)c(F)c(F)c32)C1.
What is the InChIKey of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is BEWMTDXOBGUAJI-XVJNWHFHSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-2-30-10-4-7-15(12-30)31-22-20(27)18(25)17(24)19(26)21(22)28-23(31)14-6-3-5-13(11-14)8-9-16(32)29-33/h3,5-6,8-9,11,15,33H,2,4,7,10,12H2,1H3,(H,29,32)/b9-8+/t15-/m1/s1.
What are the key properties of (E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 462.45 g/mol, XLogP of 4.44, 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]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87768732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).