(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one

C22H29Cl2F2NO3 — CID 54037215

IUPAC(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC
InChIInChI=1S/C22H29Cl2F2NO3/c1-29-20(30-2)12-21(16-3-4-17(23)18(24)11-16)8-7-19(28)27(14-21)13-15-5-9-22(25,26)10-6-15/h3-4,11,15,20H,5-10,12-14H2,1-2H3/t21-/m1/s1
InChIKeyLJUWRXJXTKHBPU-OAQYLSRUSA-N
MW464.38 g/mol
LogP5.69
Rot. Bonds7

About (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one

(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one (PubChem CID 54037215) has the molecular formula C22H29Cl2F2NO3 and a molecular weight of 464.38 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one
PubChem CID54037215
Molecular FormulaC22H29Cl2F2NO3
Molecular Weight464.38 g/mol
Exact Mass463.15
IUPAC Name(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC
InChIInChI=1S/C22H29Cl2F2NO3/c1-29-20(30-2)12-21(16-3-4-17(23)18(24)11-16)8-7-19(28)27(14-21)13-15-5-9-22(25,26)10-6-15/h3-4,11,15,20H,5-10,12-14H2,1-2H3/t21-/m1/s1
InChIKeyLJUWRXJXTKHBPU-OAQYLSRUSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one?
The IUPAC name of (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one (CID 54037215) is (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one.
What is the SMILES notation for (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one?
The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one is COC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC.
What is the InChIKey of (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one?
The InChIKey is LJUWRXJXTKHBPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29Cl2F2NO3/c1-29-20(30-2)12-21(16-3-4-17(23)18(24)11-16)8-7-19(28)27(14-21)13-15-5-9-22(25,26)10-6-15/h3-4,11,15,20H,5-10,12-14H2,1-2H3/t21-/m1/s1.
What are the key properties of (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one?
(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one has a molecular weight of 464.38 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(2,2-dimethoxyethyl)piperidin-2-one is sourced from PubChem (CID 54037215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).