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

C26H30Cl2N2O5 — CID 124990225

IUPAC2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCOCC1
InChIInChI=1S/C26H30Cl2N2O5/c27-20-2-6-22(7-3-20)34-17-25(32)30-11-1-10-26(18-30,16-24(31)29-12-14-33-15-13-29)19-35-23-8-4-21(28)5-9-23/h2-9H,1,10-19H2/t26-/m0/s1
InChIKeyPAFGRJWPTGLUAZ-SANMLTNESA-N
MW521.44 g/mol
LogP4.31
Rot. Bonds8

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

2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124990225) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124990225
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCOCC1
InChIInChI=1S/C26H30Cl2N2O5/c27-20-2-6-22(7-3-20)34-17-25(32)30-11-1-10-26(18-30,16-24(31)29-12-14-33-15-13-29)19-35-23-8-4-21(28)5-9-23/h2-9H,1,10-19H2/t26-/m0/s1
InChIKeyPAFGRJWPTGLUAZ-SANMLTNESA-N
XLogP4.31
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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]-1-morpholin-4-ylethanone
CID 110080728
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953199
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080756
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-(3-chlorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080328

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124990225) is 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCOCC1.
What is the InChIKey of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is PAFGRJWPTGLUAZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c27-20-2-6-22(7-3-20)34-17-25(32)30-11-1-10-26(18-30,16-24(31)29-12-14-33-15-13-29)19-35-23-8-4-21(28)5-9-23/h2-9H,1,10-19H2/t26-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 521.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124990225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).