2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C26H31ClN2O3 — CID 125013729

IUPAC2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1
InChIInChI=1S/C26H31ClN2O3/c27-22-12-10-21(11-13-22)25(31)29-17-7-14-26(19-29,20-32-23-8-3-1-4-9-23)18-24(30)28-15-5-2-6-16-28/h1,3-4,8-13H,2,5-7,14-20H2/t26-/m1/s1
InChIKeyWHCMGXRMYPLMON-AREMUKBSSA-N
MW455.00 g/mol
LogP5.04
Rot. Bonds6

About 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125013729) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125013729
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1
InChIInChI=1S/C26H31ClN2O3/c27-22-12-10-21(11-13-22)25(31)29-17-7-14-26(19-29,20-32-23-8-3-1-4-9-23)18-24(30)28-15-5-2-6-16-28/h1,3-4,8-13H,2,5-7,14-20H2/t26-/m1/s1
InChIKeyWHCMGXRMYPLMON-AREMUKBSSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080892
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963156
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080510
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124982974

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125013729) is 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCCCC1.
What is the InChIKey of 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is WHCMGXRMYPLMON-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c27-22-12-10-21(11-13-22)25(31)29-17-7-14-26(19-29,20-32-23-8-3-1-4-9-23)18-24(30)28-15-5-2-6-16-28/h1,3-4,8-13H,2,5-7,14-20H2/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 455.00 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).