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

C22H27Cl2F2NO3 — CID 21184128

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

5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (PubChem CID 21184128) has the molecular formula C22H27Cl2F2NO3 and a molecular weight of 462.36 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
• PubChem CID: 21184128
• Molecular Formula: C22H27Cl2F2NO3
• Molecular Weight: 462.36 g/mol
• Exact Mass: 461.13
• IUPAC Name: 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
• SMILES: O=C1CCC(CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
• InChI: 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
• InChIKey: TWMVLSGKZKCFMF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?

The IUPAC name of 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (CID 21184128) is 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?

The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is O=C1CCC(CC2OCCO2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?

The InChIKey is TWMVLSGKZKCFMF-UHFFFAOYSA-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.

What are the key properties of 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?

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 5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is sourced from PubChem (CID 21184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).