(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride

C18H15ClF3N3O2 — CID 160812157

IUPAC(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)NO
InChIInChI=1S/C18H14F3N3O2.ClH/c19-18(20,21)13-6-7-14-15(10-13)23-16(22-14)9-12-3-1-11(2-4-12)5-8-17(25)24-26;/h1-8,10,26H,9H2,(H,22,23)(H,24,25);1H/b8-5+;
InChIKeyDAJIAJMRYNGYLH-HAAWTFQLSA-N
MW397.78 g/mol
LogP4.11
Rot. Bonds4

About (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride (PubChem CID 160812157) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
PubChem CID160812157
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)NO
InChIInChI=1S/C18H14F3N3O2.ClH/c19-18(20,21)13-6-7-14-15(10-13)23-16(22-14)9-12-3-1-11(2-4-12)5-8-17(25)24-26;/h1-8,10,26H,9H2,(H,22,23)(H,24,25);1H/b8-5+;
InChIKeyDAJIAJMRYNGYLH-HAAWTFQLSA-N
XLogP4.11
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-hydroxy-3-[4-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide
CID 58740829
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337
(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
CID 158932737
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175
(E)-3-[4-[[6-(cyclopentylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740625
(E)-3-[4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 159147600
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
2-(difluoromethyl)-N-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzamide;ethane
CID 171637730
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638
2-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 81455928

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride (CID 160812157) is (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The InChIKey is DAJIAJMRYNGYLH-HAAWTFQLSA-N. The full InChI is InChI=1S/C18H14F3N3O2.ClH/c19-18(20,21)13-6-7-14-15(10-13)23-16(22-14)9-12-3-1-11(2-4-12)5-8-17(25)24-26;/h1-8,10,26H,9H2,(H,22,23)(H,24,25);1H/b8-5+;.
What are the key properties of (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 397.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 160812157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).