1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one

C21H23Cl2NO3 — CID 110154882

IUPAC1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESC[C@]1(O)CN(C(=O)CCc2ccc(Cl)cc2)CC[C@@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2NO3/c1-21(26)14-24(20(25)10-7-15-5-8-16(22)9-6-15)12-11-19(21)27-18-4-2-3-17(23)13-18/h2-6,8-9,13,19,26H,7,10-12,14H2,1H3/t19-,21-/m0/s1
InChIKeyMBSRIQDBGMTXNU-FPOVZHCZSA-N
MW408.33 g/mol
LogP4.36
Rot. Bonds5

About 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one

1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 110154882) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID110154882
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESC[C@]1(O)CN(C(=O)CCc2ccc(Cl)cc2)CC[C@@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2NO3/c1-21(26)14-24(20(25)10-7-15-5-8-16(22)9-6-15)12-11-19(21)27-18-4-2-3-17(23)13-18/h2-6,8-9,13,19,26H,7,10-12,14H2,1H3/t19-,21-/m0/s1
InChIKeyMBSRIQDBGMTXNU-FPOVZHCZSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 110154964
tert-butyl (3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 110145824
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 157440042
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110356932
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 110146518
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 110154882) is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one is C[C@]1(O)CN(C(=O)CCc2ccc(Cl)cc2)CC[C@@H]1Oc1cccc(Cl)c1.
What is the InChIKey of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is MBSRIQDBGMTXNU-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-21(26)14-24(20(25)10-7-15-5-8-16(22)9-6-15)12-11-19(21)27-18-4-2-3-17(23)13-18/h2-6,8-9,13,19,26H,7,10-12,14H2,1H3/t19-,21-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 408.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 110154882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).