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

C26H36BrN3O4 — CID 110079640

IUPAC2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1
InChIInChI=1S/C26H36BrN3O4/c1-19(31)28-13-8-20(9-14-28)26(33)30-15-10-24(34-23-7-5-6-22(27)17-23)21(18-30)16-25(32)29-11-3-2-4-12-29/h5-7,17,20-21,24H,2-4,8-16,18H2,1H3/t21-,24-/m0/s1
InChIKeyWBVQEMZDDVIPDY-URXFXBBRSA-N
MW534.50 g/mol
LogP3.71
Rot. Bonds5

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

2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110079640) has the molecular formula C26H36BrN3O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110079640
Molecular FormulaC26H36BrN3O4
Molecular Weight534.50 g/mol
Exact Mass533.19
IUPAC Name2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1
InChIInChI=1S/C26H36BrN3O4/c1-19(31)28-13-8-20(9-14-28)26(33)30-15-10-24(34-23-7-5-6-22(27)17-23)21(18-30)16-25(32)29-11-3-2-4-12-29/h5-7,17,20-21,24H,2-4,8-16,18H2,1H3/t21-,24-/m0/s1
InChIKeyWBVQEMZDDVIPDY-URXFXBBRSA-N
XLogP3.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
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)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
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
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
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-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078295
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
CID 110079250

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110079640) is 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone is CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is WBVQEMZDDVIPDY-URXFXBBRSA-N. The full InChI is InChI=1S/C26H36BrN3O4/c1-19(31)28-13-8-20(9-14-28)26(33)30-15-10-24(34-23-7-5-6-22(27)17-23)21(18-30)16-25(32)29-11-3-2-4-12-29/h5-7,17,20-21,24H,2-4,8-16,18H2,1H3/t21-,24-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 534.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110079640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).