2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C28H35ClN2O5 — CID 124963156

IUPAC2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C28H35ClN2O5/c1-34-24-12-7-21(17-25(24)35-2)27(33)31-16-6-13-28(19-31,18-26(32)30-14-4-3-5-15-30)20-36-23-10-8-22(29)9-11-23/h7-12,17H,3-6,13-16,18-20H2,1-2H3/t28-/m0/s1
InChIKeyHODFLZRSZLDYGR-NDEPHWFRSA-N
MW515.05 g/mol
LogP5.06
Rot. Bonds8

About 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124963156) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124963156
Molecular FormulaC28H35ClN2O5
Molecular Weight515.05 g/mol
Exact Mass514.22
IUPAC Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C28H35ClN2O5/c1-34-24-12-7-21(17-25(24)35-2)27(33)31-16-6-13-28(19-31,18-26(32)30-14-4-3-5-15-30)20-36-23-10-8-22(29)9-11-23/h7-12,17H,3-6,13-16,18-20H2,1-2H3/t28-/m0/s1
InChIKeyHODFLZRSZLDYGR-NDEPHWFRSA-N
XLogP5.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
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)-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-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124944696

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124963156) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone is COc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1OC.
What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is HODFLZRSZLDYGR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-34-24-12-7-21(17-25(24)35-2)27(33)31-16-6-13-28(19-31,18-26(32)30-14-4-3-5-15-30)20-36-23-10-8-22(29)9-11-23/h7-12,17H,3-6,13-16,18-20H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 515.05 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124963156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).