2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide

C22H31Br2N3O4 — CID 123985701

IUPAC2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
SMILESC[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(C2CCN(CC(=O)NO)CC2)CC1
InChIInChI=1S/C22H31Br2N3O4/c1-14(10-15-11-18(23)21(29)19(24)12-15)22(30)27-8-4-17(5-9-27)16-2-6-26(7-3-16)13-20(28)25-31/h11-12,14,16-17,29,31H,2-10,13H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyCSAMSEYKDNPUBM-CQSZACIVSA-N
MW561.32 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide

2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide (PubChem CID 123985701) has the molecular formula C22H31Br2N3O4 and a molecular weight of 561.32 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
PubChem CID123985701
Molecular FormulaC22H31Br2N3O4
Molecular Weight561.32 g/mol
Exact Mass559.07
IUPAC Name2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
SMILESC[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(C2CCN(CC(=O)NO)CC2)CC1
InChIInChI=1S/C22H31Br2N3O4/c1-14(10-15-11-18(23)21(29)19(24)12-15)22(30)27-8-4-17(5-9-27)16-2-6-26(7-3-16)13-20(28)25-31/h11-12,14,16-17,29,31H,2-10,13H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyCSAMSEYKDNPUBM-CQSZACIVSA-N
XLogP3.55
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.32
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 161393799
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 160628361
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
CID 158516621
methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123210722
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 123847268
ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 123962346
ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161124455
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 160628360
tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate
CID 57065112
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161028782
(2R)-1-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 123683865

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide (CID 123985701) is 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide is C[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(C2CCN(CC(=O)NO)CC2)CC1.
What is the InChIKey of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide?
The InChIKey is CSAMSEYKDNPUBM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31Br2N3O4/c1-14(10-15-11-18(23)21(29)19(24)12-15)22(30)27-8-4-17(5-9-27)16-2-6-26(7-3-16)13-20(28)25-31/h11-12,14,16-17,29,31H,2-10,13H2,1H3,(H,25,28)/t14-/m1/s1.
What are the key properties of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide?
2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide has a molecular weight of 561.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide is sourced from PubChem (CID 123985701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).