2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C26H31BrN2O3 — CID 124983058

IUPAC2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCCCC1
InChIInChI=1S/C26H31BrN2O3/c27-23-13-6-5-12-22(23)25(31)29-17-9-14-26(19-29,20-32-21-10-3-1-4-11-21)18-24(30)28-15-7-2-8-16-28/h1,3-6,10-13H,2,7-9,14-20H2/t26-/m0/s1
InChIKeyNBHBQPAHOQTSND-SANMLTNESA-N
MW499.45 g/mol
LogP5.15
Rot. Bonds6

About 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124983058) has the molecular formula C26H31BrN2O3 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124983058
Molecular FormulaC26H31BrN2O3
Molecular Weight499.45 g/mol
Exact Mass498.15
IUPAC Name2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCCCC1
InChIInChI=1S/C26H31BrN2O3/c27-23-13-6-5-12-22(23)25(31)29-17-9-14-26(19-29,20-32-21-10-3-1-4-11-21)18-24(30)28-15-7-2-8-16-28/h1,3-6,10-13H,2,7-9,14-20H2/t26-/m0/s1
InChIKeyNBHBQPAHOQTSND-SANMLTNESA-N
XLogP5.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
2-[(3R)-1-(2-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124992143
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125026391
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124983058) is 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCCCC1.
What is the InChIKey of 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is NBHBQPAHOQTSND-SANMLTNESA-N. The full InChI is InChI=1S/C26H31BrN2O3/c27-23-13-6-5-12-22(23)25(31)29-17-9-14-26(19-29,20-32-21-10-3-1-4-11-21)18-24(30)28-15-7-2-8-16-28/h1,3-6,10-13H,2,7-9,14-20H2/t26-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 499.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124983058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).