(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one

C23H28BrNO2 — CID 68736375

IUPAC(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccccc2)CC1=O
InChIInChI=1S/C23H28BrNO2/c1-2-21(18-9-11-20(24)12-10-18)25-15-14-23(13-6-16-26,17-22(25)27)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-17H2,1H3/t21-,23-/m0/s1
InChIKeyKHGCYNISRGWLQS-GMAHTHKFSA-N
MW430.39 g/mol
LogP5.23
Rot. Bonds7

About (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one

(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one (PubChem CID 68736375) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
PubChem CID68736375
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccccc2)CC1=O
InChIInChI=1S/C23H28BrNO2/c1-2-21(18-9-11-20(24)12-10-18)25-15-14-23(13-6-16-26,17-22(25)27)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-17H2,1H3/t21-,23-/m0/s1
InChIKeyKHGCYNISRGWLQS-GMAHTHKFSA-N
XLogP5.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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 (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one?
The IUPAC name of (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one (CID 68736375) is (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one is CC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCO)(c2ccccc2)CC1=O.
What is the InChIKey of (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one?
The InChIKey is KHGCYNISRGWLQS-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-2-21(18-9-11-20(24)12-10-18)25-15-14-23(13-6-16-26,17-22(25)27)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-17H2,1H3/t21-,23-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one?
(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one has a molecular weight of 430.39 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one is sourced from PubChem (CID 68736375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).