(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one

C44H56Cl4F4N2O6 — CID 158246978

IUPAC(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC.O=C1CC[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H27Cl2F2NO3.C22H29Cl2F2NO3/c23-17-2-1-16(11-18(17)24)21(12-20-29-9-10-30-20)6-5-19(28)27(14-21)13-15-3-7-22(25,26)8-4-15;1-29-20(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/h1-2,11,15,20H,3-10,12-14H2;3-4,11,15,20H,5-10,12-14H2,1-2H3/t2*21-/m11/s1
InChIKeyGGFVSEWNIHZNDJ-PRFAJPDFSA-N
MW926.74 g/mol
LogP11.13
Rot. Bonds12

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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one

(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (PubChem CID 158246978) has the molecular formula C44H56Cl4F4N2O6 and a molecular weight of 926.74 g/mol. Its IUPAC name is (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
PubChem CID158246978
Molecular FormulaC44H56Cl4F4N2O6
Molecular Weight926.74 g/mol
Exact Mass924.28
IUPAC Name(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC.O=C1CC[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H27Cl2F2NO3.C22H29Cl2F2NO3/c23-17-2-1-16(11-18(17)24)21(12-20-29-9-10-30-20)6-5-19(28)27(14-21)13-15-3-7-22(25,26)8-4-15;1-29-20(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/h1-2,11,15,20H,3-10,12-14H2;3-4,11,15,20H,5-10,12-14H2,1-2H3/t2*21-/m11/s1
InChIKeyGGFVSEWNIHZNDJ-PRFAJPDFSA-N
XLogP11.13
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.74
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The IUPAC name 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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (CID 158246978) is (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-(1,3-dioxolan-2-ylmethyl)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;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The canonical SMILES for (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is COC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1)OC.O=C1CC[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1.
What is the InChIKey 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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The InChIKey is GGFVSEWNIHZNDJ-PRFAJPDFSA-N. The full InChI is InChI=1S/C22H27Cl2F2NO3.C22H29Cl2F2NO3/c23-17-2-1-16(11-18(17)24)21(12-20-29-9-10-30-20)6-5-19(28)27(14-21)13-15-3-7-22(25,26)8-4-15;1-29-20(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/h1-2,11,15,20H,3-10,12-14H2;3-4,11,15,20H,5-10,12-14H2,1-2H3/t2*21-/m11/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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
(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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one has a molecular weight of 926.74 g/mol, XLogP of 11.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is sourced from PubChem (CID 158246978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).