(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one

C21H27F2NO3 — CID 56986519

IUPAC(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESO=C1CC[C@](CC2OCCO2)(c2ccc(F)c(F)c2)CN1C1CCCCC1
InChIInChI=1S/C21H27F2NO3/c22-17-7-6-15(12-18(17)23)21(13-20-26-10-11-27-20)9-8-19(25)24(14-21)16-4-2-1-3-5-16/h6-7,12,16,20H,1-5,8-11,13-14H2/t21-/m1/s1
InChIKeyVIFRCRPWVXNFMB-OAQYLSRUSA-N
MW379.45 g/mol
LogP3.92
Rot. Bonds4

About (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one

(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (PubChem CID 56986519) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
PubChem CID56986519
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
SMILESO=C1CC[C@](CC2OCCO2)(c2ccc(F)c(F)c2)CN1C1CCCCC1
InChIInChI=1S/C21H27F2NO3/c22-17-7-6-15(12-18(17)23)21(13-20-26-10-11-27-20)9-8-19(25)24(14-21)16-4-2-1-3-5-16/h6-7,12,16,20H,1-5,8-11,13-14H2/t21-/m1/s1
InChIKeyVIFRCRPWVXNFMB-OAQYLSRUSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The IUPAC name of (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one (CID 56986519) is (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one.
What is the SMILES notation for (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The canonical SMILES for (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is O=C1CC[C@](CC2OCCO2)(c2ccc(F)c(F)c2)CN1C1CCCCC1.
What is the InChIKey of (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
The InChIKey is VIFRCRPWVXNFMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27F2NO3/c22-17-7-6-15(12-18(17)23)21(13-20-26-10-11-27-20)9-8-19(25)24(14-21)16-4-2-1-3-5-16/h6-7,12,16,20H,1-5,8-11,13-14H2/t21-/m1/s1.
What are the key properties of (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one?
(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one has a molecular weight of 379.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one is sourced from PubChem (CID 56986519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).