2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C25H28Cl2N2O4 — CID 124978735

IUPAC2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCOCC1
InChIInChI=1S/C25H28Cl2N2O4/c26-19-6-8-20(9-7-19)33-18-25(16-23(30)28-12-14-32-15-13-28)10-3-11-29(17-25)24(31)21-4-1-2-5-22(21)27/h1-2,4-9H,3,10-18H2/t25-/m0/s1
InChIKeyLWBDIFXMFVKKEY-VWLOTQADSA-N
MW491.42 g/mol
LogP4.54
Rot. Bonds6

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

2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124978735) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124978735
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCOCC1
InChIInChI=1S/C25H28Cl2N2O4/c26-19-6-8-20(9-7-19)33-18-25(16-23(30)28-12-14-32-15-13-28)10-3-11-29(17-25)24(31)21-4-1-2-5-22(21)27/h1-2,4-9H,3,10-18H2/t25-/m0/s1
InChIKeyLWBDIFXMFVKKEY-VWLOTQADSA-N
XLogP4.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080756
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124995083
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125005720

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124978735) is 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCOCC1.
What is the InChIKey of 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is LWBDIFXMFVKKEY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c26-19-6-8-20(9-7-19)33-18-25(16-23(30)28-12-14-32-15-13-28)10-3-11-29(17-25)24(31)21-4-1-2-5-22(21)27/h1-2,4-9H,3,10-18H2/t25-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 491.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124978735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).