2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

C22H25BrF3N3O3 — CID 25015756

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCOc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1O
InChIInChI=1S/C22H25BrF3N3O3/c1-13-5-7-29(8-6-13)21-15(3-4-18(28-21)22(24,25)26)12-27-19(30)11-14-9-16(23)20(31)17(10-14)32-2/h3-4,9-10,13,31H,5-8,11-12H2,1-2H3,(H,27,30)
InChIKeyFMFZNNZSCQUXIT-UHFFFAOYSA-N
MW516.36 g/mol
LogP4.67
Rot. Bonds6

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (PubChem CID 25015756) has the molecular formula C22H25BrF3N3O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
PubChem CID25015756
Molecular FormulaC22H25BrF3N3O3
Molecular Weight516.36 g/mol
Exact Mass515.10
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCOc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1O
InChIInChI=1S/C22H25BrF3N3O3/c1-13-5-7-29(8-6-13)21-15(3-4-18(28-21)22(24,25)26)12-27-19(30)11-14-9-16(23)20(31)17(10-14)32-2/h3-4,9-10,13,31H,5-8,11-12H2,1-2H3,(H,27,30)
InChIKeyFMFZNNZSCQUXIT-UHFFFAOYSA-N
XLogP4.67
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methoxy-1-methylindol-3-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 126564807
N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrimidin-2-ylacetamide
CID 71238708
2-[5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-pyridinyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 71244606
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-quinolin-2-ylurea
CID 71237093
1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 150261818
1-[6-(azetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 71238511
2-(5-fluoro-3-pyridinyl)-N-[[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 71239907
1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 71513609
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide
CID 46349740
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
N-[5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
CID 71238042

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (CID 25015756) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is COc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The InChIKey is FMFZNNZSCQUXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF3N3O3/c1-13-5-7-29(8-6-13)21-15(3-4-18(28-21)22(24,25)26)12-27-19(30)11-14-9-16(23)20(31)17(10-14)32-2/h3-4,9-10,13,31H,5-8,11-12H2,1-2H3,(H,27,30).
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide has a molecular weight of 516.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 25015756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).