2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide

C19H14BrClF3N3O — CID 45053574

IUPAC2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)Nc1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C19H13ClF3N3O.BrH/c20-15-5-1-3-13(9-15)17-7-8-26(12-24-17)11-18(27)25-16-6-2-4-14(10-16)19(21,22)23;/h1-10,12H,11H2;1H
InChIKeyQHOGPRVXOMZPOJ-UHFFFAOYSA-N
MW472.69 g/mol
LogP1.35
Rot. Bonds4

About 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide

2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide (PubChem CID 45053574) has the molecular formula C19H14BrClF3N3O and a molecular weight of 472.69 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide
PubChem CID45053574
Molecular FormulaC19H14BrClF3N3O
Molecular Weight472.69 g/mol
Exact Mass471.00
IUPAC Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)Nc1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C19H13ClF3N3O.BrH/c20-15-5-1-3-13(9-15)17-7-8-26(12-24-17)11-18(27)25-16-6-2-4-14(10-16)19(21,22)23;/h1-10,12H,11H2;1H
InChIKeyQHOGPRVXOMZPOJ-UHFFFAOYSA-N
XLogP1.35
TPSA45.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 126958260
2-(3-hydroxypyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8751008
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
2-(3-methylpyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4110787
CID 89006052
CID 89006052
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
3-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100605483
N-phenyl-2-[5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-3-ium-3-yl]acetamide
CID 3552617
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662
N-(3-chlorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876592
5-(3-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391456
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide?
The IUPAC name of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide (CID 45053574) is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide?
The canonical SMILES for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide is O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)Nc1cccc(C(F)(F)F)c1.[Br-].
What is the InChIKey of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide?
The InChIKey is QHOGPRVXOMZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O.BrH/c20-15-5-1-3-13(9-15)17-7-8-26(12-24-17)11-18(27)25-16-6-2-4-14(10-16)19(21,22)23;/h1-10,12H,11H2;1H.
What are the key properties of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide?
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide has a molecular weight of 472.69 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide is sourced from PubChem (CID 45053574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).