(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C27H33ClN2O3 — CID 42212296

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C27H33ClN2O3/c28-23-8-6-21(7-9-23)19-27(14-10-25(32)29-27)15-11-26(33)30-16-12-22(13-17-30)24(31)18-20-4-2-1-3-5-20/h1-9,22,24,31H,10-19H2,(H,29,32)/t24-,27-/m0/s1
InChIKeyFSDJDRVWVYIAOH-IGKIAQTJSA-N
MW469.03 g/mol
LogP4.15
Rot. Bonds8

About (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42212296) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID42212296
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C27H33ClN2O3/c28-23-8-6-21(7-9-23)19-27(14-10-25(32)29-27)15-11-26(33)30-16-12-22(13-17-30)24(31)18-20-4-2-1-3-5-20/h1-9,22,24,31H,10-19H2,(H,29,32)/t24-,27-/m0/s1
InChIKeyFSDJDRVWVYIAOH-IGKIAQTJSA-N
XLogP4.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 25306534
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45250215
5-benzyl-5-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 45218860
5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 45188730
(5S)-5-[3-[(3S)-3-benzoylpiperidin-1-yl]-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 42238090
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 26355431
(5R)-5-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 42480761
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
5-[3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 45176353
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42212296) is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(Cc2ccc(Cl)cc2)N1.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is FSDJDRVWVYIAOH-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c28-23-8-6-21(7-9-23)19-27(14-10-25(32)29-27)15-11-26(33)30-16-12-22(13-17-30)24(31)18-20-4-2-1-3-5-20/h1-9,22,24,31H,10-19H2,(H,29,32)/t24-,27-/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 469.03 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42212296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).