1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one

C22H25BrFNO2 — CID 67104502

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one
SMILESCC1CC(CCO)(c2ccc(F)cc2)CC(=O)N1[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrFNO2/c1-15-13-22(11-12-26,18-5-9-20(24)10-6-18)14-21(27)25(15)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22?/m0/s1
InChIKeyRFSWBKRJPIQQHT-BXFSZVDSSA-N
MW434.35 g/mol
LogP4.98
Rot. Bonds5

About 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one

1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one (PubChem CID 67104502) has the molecular formula C22H25BrFNO2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one
PubChem CID67104502
Molecular FormulaC22H25BrFNO2
Molecular Weight434.35 g/mol
Exact Mass433.11
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one
SMILESCC1CC(CCO)(c2ccc(F)cc2)CC(=O)N1[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C22H25BrFNO2/c1-15-13-22(11-12-26,18-5-9-20(24)10-6-18)14-21(27)25(15)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22?/m0/s1
InChIKeyRFSWBKRJPIQQHT-BXFSZVDSSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one (CID 67104502) is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one is CC1CC(CCO)(c2ccc(F)cc2)CC(=O)N1[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one?
The InChIKey is RFSWBKRJPIQQHT-BXFSZVDSSA-N. The full InChI is InChI=1S/C22H25BrFNO2/c1-15-13-22(11-12-26,18-5-9-20(24)10-6-18)14-21(27)25(15)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one?
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one has a molecular weight of 434.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-6-methylpiperidin-2-one is sourced from PubChem (CID 67104502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).