3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

C20H26ClFN2O3 — CID 42453478

IUPAC3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CC[C@H]1CCCN(C(=O)Cc2ccc(F)cc2Cl)C1)N1CCOCC1
InChIInChI=1S/C20H26ClFN2O3/c21-18-13-17(22)5-4-16(18)12-20(26)24-7-1-2-15(14-24)3-6-19(25)23-8-10-27-11-9-23/h4-5,13,15H,1-3,6-12,14H2/t15-/m1/s1
InChIKeyGXHAYSJPMLCUKU-OAHLLOKOSA-N
MW396.89 g/mol
LogP2.90
Rot. Bonds5

About 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 42453478) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID42453478
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CC[C@H]1CCCN(C(=O)Cc2ccc(F)cc2Cl)C1)N1CCOCC1
InChIInChI=1S/C20H26ClFN2O3/c21-18-13-17(22)5-4-16(18)12-20(26)24-7-1-2-15(14-24)3-6-19(25)23-8-10-27-11-9-23/h4-5,13,15H,1-3,6-12,14H2/t15-/m1/s1
InChIKeyGXHAYSJPMLCUKU-OAHLLOKOSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 45229164
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 99819047
3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 26401954
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173
(3R)-N-(4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 95093847
1-morpholin-4-yl-3-[(3R)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]propan-1-one
CID 26410210
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63396274
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (CID 42453478) is 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is O=C(CC[C@H]1CCCN(C(=O)Cc2ccc(F)cc2Cl)C1)N1CCOCC1.
What is the InChIKey of 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is GXHAYSJPMLCUKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c21-18-13-17(22)5-4-16(18)12-20(26)24-7-1-2-15(14-24)3-6-19(25)23-8-10-27-11-9-23/h4-5,13,15H,1-3,6-12,14H2/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 396.89 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 42453478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).