2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide

C16H19BrFN5O — CID 120643814

IUPAC2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H19BrFN5O/c1-23-16(21-15(22-23)11-4-6-19-7-5-11)20-14(24)9-10-2-3-13(18)12(17)8-10/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21,22,24)
InChIKeyBMTXBYGDUYYMDF-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.36
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide

2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide (PubChem CID 120643814) has the molecular formula C16H19BrFN5O and a molecular weight of 396.26 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
PubChem CID120643814
Molecular FormulaC16H19BrFN5O
Molecular Weight396.26 g/mol
Exact Mass395.08
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H19BrFN5O/c1-23-16(21-15(22-23)11-4-6-19-7-5-11)20-14(24)9-10-2-3-13(18)12(17)8-10/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21,22,24)
InChIKeyBMTXBYGDUYYMDF-UHFFFAOYSA-N
XLogP2.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120644143
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
2-(4-bromo-2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120644142
2-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120642114
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 120642674
3-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide
CID 120642245
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 120642790
5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
CID 120644464
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(4-propan-2-ylphenyl)propanamide
CID 120643034
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120643773
3-(3,5-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120644988
2-(1H-indol-3-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120644506

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide (CID 120643814) is 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide is Cn1nc(C2CCNCC2)nc1NC(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is BMTXBYGDUYYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN5O/c1-23-16(21-15(22-23)11-4-6-19-7-5-11)20-14(24)9-10-2-3-13(18)12(17)8-10/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21,22,24).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide?
2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 396.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 120643814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).