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

C25H36ClN3O4 — CID 110078151

IUPAC2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCC1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C25H36ClN3O4/c1-19-6-9-27(10-7-19)18-25(31)29-11-8-23(33-22-4-2-21(26)3-5-22)20(17-29)16-24(30)28-12-14-32-15-13-28/h2-5,19-20,23H,6-18H2,1H3/t20-,23-/m0/s1
InChIKeyKMZPEXOWZALIIV-REWPJTCUSA-N
MW478.03 g/mol
LogP2.92
Rot. Bonds6

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

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110078151) has the molecular formula C25H36ClN3O4 and a molecular weight of 478.03 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110078151
Molecular FormulaC25H36ClN3O4
Molecular Weight478.03 g/mol
Exact Mass477.24
IUPAC Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCC1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C25H36ClN3O4/c1-19-6-9-27(10-7-19)18-25(31)29-11-8-23(33-22-4-2-21(26)3-5-22)20(17-29)16-24(30)28-12-14-32-15-13-28/h2-5,19-20,23H,6-18H2,1H3/t20-,23-/m0/s1
InChIKeyKMZPEXOWZALIIV-REWPJTCUSA-N
XLogP2.92
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164628
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110078120
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]acetamide
CID 110079585
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110078576
2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110079176
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
1-[3-[(3S,4S)-4-(4-fluorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110078423
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110078151) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is KMZPEXOWZALIIV-REWPJTCUSA-N. The full InChI is InChI=1S/C25H36ClN3O4/c1-19-6-9-27(10-7-19)18-25(31)29-11-8-23(33-22-4-2-21(26)3-5-22)20(17-29)16-24(30)28-12-14-32-15-13-28/h2-5,19-20,23H,6-18H2,1H3/t20-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 478.03 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110078151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).