1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one

C22H25Cl2NO3 — CID 110154964

IUPAC1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@](C)(O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl2NO3/c1-21(2,15-7-9-16(23)10-8-15)20(26)25-12-11-19(22(3,27)14-25)28-18-6-4-5-17(24)13-18/h4-10,13,19,27H,11-12,14H2,1-3H3/t19-,22-/m0/s1
InChIKeyVHJOTZFXURFESW-UGKGYDQZSA-N
MW422.35 g/mol
LogP4.70
Rot. Bonds4

About 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one

1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one (PubChem CID 110154964) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
PubChem CID110154964
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@](C)(O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl2NO3/c1-21(2,15-7-9-16(23)10-8-15)20(26)25-12-11-19(22(3,27)14-25)28-18-6-4-5-17(24)13-18/h4-10,13,19,27H,11-12,14H2,1-3H3/t19-,22-/m0/s1
InChIKeyVHJOTZFXURFESW-UGKGYDQZSA-N
XLogP4.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one (CID 110154964) is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@](C)(O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is VHJOTZFXURFESW-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-21(2,15-7-9-16(23)10-8-15)20(26)25-12-11-19(22(3,27)14-25)28-18-6-4-5-17(24)13-18/h4-10,13,19,27H,11-12,14H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 422.35 g/mol, XLogP of 4.70, 4 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]-2-(4-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 110154964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).