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

C28H28F3NOS — CID 67105018

IUPAC1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one
SMILESCSCCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C28H28F3NOS/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)32-15-13-28(14-16-34-2,18-27(32)33)22-7-9-23(29)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3/t19-,28?/m0/s1
InChIKeyAMIYHFYLMPFLEJ-ZAFBDEJNSA-N
MW483.60 g/mol
LogP7.15
Rot. Bonds7

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

1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one (PubChem CID 67105018) has the molecular formula C28H28F3NOS and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one
PubChem CID67105018
Molecular FormulaC28H28F3NOS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC Name1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one
SMILESCSCCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C28H28F3NOS/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)32-15-13-28(14-16-34-2,18-27(32)33)22-7-9-23(29)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3/t19-,28?/m0/s1
InChIKeyAMIYHFYLMPFLEJ-ZAFBDEJNSA-N
XLogP7.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 57.15
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-methylsulfanylethyl)piperidin-2-one?
The IUPAC name of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one (CID 67105018) is 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one?
The canonical SMILES for 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one is CSCCC1(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-methylsulfanylethyl)piperidin-2-one?
The InChIKey is AMIYHFYLMPFLEJ-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H28F3NOS/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)32-15-13-28(14-16-34-2,18-27(32)33)22-7-9-23(29)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3/t19-,28?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one?
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-methylsulfanylethyl)piperidin-2-one has a molecular weight of 483.60 g/mol, XLogP of 7.15, 7 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-methylsulfanylethyl)piperidin-2-one is sourced from PubChem (CID 67105018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).