2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide

C21H28BrN3O4 — CID 110079678

IUPAC2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1
InChIInChI=1S/C21H28BrN3O4/c1-14(26)24-8-5-15(6-9-24)21(28)25-10-7-19(16(13-25)11-20(23)27)29-18-4-2-3-17(22)12-18/h2-4,12,15-16,19H,5-11,13H2,1H3,(H2,23,27)/t16-,19-/m0/s1
InChIKeyWIHTVELMAILDLQ-LPHOPBHVSA-N
MW466.38 g/mol
LogP2.18
Rot. Bonds5

About 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide

2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide (PubChem CID 110079678) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
PubChem CID110079678
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Name2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1
InChIInChI=1S/C21H28BrN3O4/c1-14(26)24-8-5-15(6-9-24)21(28)25-10-7-19(16(13-25)11-20(23)27)29-18-4-2-3-17(22)12-18/h2-4,12,15-16,19H,5-11,13H2,1H3,(H2,23,27)/t16-,19-/m0/s1
InChIKeyWIHTVELMAILDLQ-LPHOPBHVSA-N
XLogP2.18
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079638
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
1-bromo-3-(2-ethylcyclohexyl)oxybenzene
CID 63863406
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide (CID 110079678) is 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide is CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide?
The InChIKey is WIHTVELMAILDLQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-14(26)24-8-5-15(6-9-24)21(28)25-10-7-19(16(13-25)11-20(23)27)29-18-4-2-3-17(22)12-18/h2-4,12,15-16,19H,5-11,13H2,1H3,(H2,23,27)/t16-,19-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide?
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide has a molecular weight of 466.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide is sourced from PubChem (CID 110079678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).