N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride

C16H13BrClFN4O — CID 118711458

IUPACN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)[nH]1
InChIInChI=1S/C16H12BrFN4O.ClH/c17-10-3-6-12(13(18)7-10)15(23)21-11-4-1-9(2-5-11)14-8-20-16(19)22-14;/h1-8H,(H,21,23)(H3,19,20,22);1H
InChIKeyXWFWAGHIZMFMQH-UHFFFAOYSA-N
MW411.66 g/mol
LogP4.23
Rot. Bonds3

About N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride

N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride (PubChem CID 118711458) has the molecular formula C16H13BrClFN4O and a molecular weight of 411.66 g/mol. Its IUPAC name is N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride
PubChem CID118711458
Molecular FormulaC16H13BrClFN4O
Molecular Weight411.66 g/mol
Exact Mass409.99
IUPAC NameN-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)[nH]1
InChIInChI=1S/C16H12BrFN4O.ClH/c17-10-3-6-12(13(18)7-10)15(23)21-11-4-1-9(2-5-11)14-8-20-16(19)22-14;/h1-8H,(H,21,23)(H3,19,20,22);1H
InChIKeyXWFWAGHIZMFMQH-UHFFFAOYSA-N
XLogP4.23
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride (CID 118711458) is N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride is Cl.Nc1ncc(-c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)[nH]1.
What is the InChIKey of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride?
The InChIKey is XWFWAGHIZMFMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O.ClH/c17-10-3-6-12(13(18)7-10)15(23)21-11-4-1-9(2-5-11)14-8-20-16(19)22-14;/h1-8H,(H,21,23)(H3,19,20,22);1H.
What are the key properties of N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride?
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride has a molecular weight of 411.66 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 118711458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).