1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one

C28H26F3NO2 — CID 67105422

IUPAC1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one
SMILESCC(=O)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C28H26F3NO2/c1-18(33)16-28(22-7-9-23(29)10-8-22)13-14-32(27(34)17-28)19(2)20-3-5-21(6-4-20)25-12-11-24(30)15-26(25)31/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,28?/m0/s1
InChIKeyQDIZMMPCYZASIX-ZAFBDEJNSA-N
MW465.52 g/mol
LogP6.37
Rot. Bonds6

About 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one

1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one (PubChem CID 67105422) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one
PubChem CID67105422
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one
SMILESCC(=O)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C28H26F3NO2/c1-18(33)16-28(22-7-9-23(29)10-8-22)13-14-32(27(34)17-28)19(2)20-3-5-21(6-4-20)25-12-11-24(30)15-26(25)31/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,28?/m0/s1
InChIKeyQDIZMMPCYZASIX-ZAFBDEJNSA-N
XLogP6.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one?
The IUPAC name of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one (CID 67105422) is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one?
The canonical SMILES for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one is CC(=O)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1.
What is the InChIKey of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one?
The InChIKey is QDIZMMPCYZASIX-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-18(33)16-28(22-7-9-23(29)10-8-22)13-14-32(27(34)17-28)19(2)20-3-5-21(6-4-20)25-12-11-24(30)15-26(25)31/h3-12,15,19H,13-14,16-17H2,1-2H3/t19-,28?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one?
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one has a molecular weight of 465.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one is sourced from PubChem (CID 67105422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).