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

C22H27Cl2F2NO3 — CID 18393096

IUPAC(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESO=C1CC[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H27Cl2F2NO3/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/h1-2,11,15,20H,3-10,12-14H2/t21-/m1/s1
InChIKeyTWMVLSGKZKCFMF-OAQYLSRUSA-N
MW462.36 g/mol
LogP5.44
Rot. Bonds5

About (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (PubChem CID 18393096) has the molecular formula C22H27Cl2F2NO3 and a molecular weight of 462.36 g/mol. Its IUPAC name is (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
PubChem CID18393096
Molecular FormulaC22H27Cl2F2NO3
Molecular Weight462.36 g/mol
Exact Mass461.13
IUPAC Name(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESO=C1CC[C@](CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H27Cl2F2NO3/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/h1-2,11,15,20H,3-10,12-14H2/t21-/m1/s1
InChIKeyTWMVLSGKZKCFMF-OAQYLSRUSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (CID 18393096) is (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is 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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The InChIKey is TWMVLSGKZKCFMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27Cl2F2NO3/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/h1-2,11,15,20H,3-10,12-14H2/t21-/m1/s1.
What are the key properties of (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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one has a molecular weight of 462.36 g/mol, XLogP of 5.44, 5 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-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is sourced from PubChem (CID 18393096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).