1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one

C23H28BrNO2 — CID 67104614

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C23H28BrNO2/c1-17(18-9-11-20(24)12-10-18)25-14-13-23(15-21(25)26,16-22(2,3)27)19-7-5-4-6-8-19/h4-12,17,27H,13-16H2,1-3H3/t17-,23?/m0/s1
InChIKeyZFDPYTCKXDEANJ-NVHKAFQKSA-N
MW430.39 g/mol
LogP5.23
Rot. Bonds5

About 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one

1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one (PubChem CID 67104614) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
PubChem CID67104614
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C23H28BrNO2/c1-17(18-9-11-20(24)12-10-18)25-14-13-23(15-21(25)26,16-22(2,3)27)19-7-5-4-6-8-19/h4-12,17,27H,13-16H2,1-3H3/t17-,23?/m0/s1
InChIKeyZFDPYTCKXDEANJ-NVHKAFQKSA-N
XLogP5.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.23
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-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one (CID 67104614) is 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)CC1=O.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one?
The InChIKey is ZFDPYTCKXDEANJ-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-17(18-9-11-20(24)12-10-18)25-14-13-23(15-21(25)26,16-22(2,3)27)19-7-5-4-6-8-19/h4-12,17,27H,13-16H2,1-3H3/t17-,23?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one?
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one has a molecular weight of 430.39 g/mol, XLogP of 5.23, 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-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one is sourced from PubChem (CID 67104614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).