4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one

C25H29Cl2N3O4 — CID 71050335

IUPAC4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(Cl)cc2)CCN1C[C@H](O)COc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C25H29Cl2N3O4/c26-19-5-3-18(4-6-19)14-28-11-12-30(24(32)16-28)15-21(31)17-34-23-8-7-20(27)13-22(23)25(33)29-9-1-2-10-29/h3-8,13,21,31H,1-2,9-12,14-17H2/t21-/m0/s1
InChIKeyJKJPICWXJMXCFV-NRFANRHFSA-N
MW506.43 g/mol
LogP3.31
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one

4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one (PubChem CID 71050335) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one
PubChem CID71050335
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one
SMILESO=C1CN(Cc2ccc(Cl)cc2)CCN1C[C@H](O)COc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C25H29Cl2N3O4/c26-19-5-3-18(4-6-19)14-28-11-12-30(24(32)16-28)15-21(31)17-34-23-8-7-20(27)13-22(23)25(33)29-9-1-2-10-29/h3-8,13,21,31H,1-2,9-12,14-17H2/t21-/m0/s1
InChIKeyJKJPICWXJMXCFV-NRFANRHFSA-N
XLogP3.31
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230
N-[2-[(2R)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25116462
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779930
2-[2-[3-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 91556632
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one (CID 71050335) is 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one is O=C1CN(Cc2ccc(Cl)cc2)CCN1C[C@H](O)COc1ccc(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one?
The InChIKey is JKJPICWXJMXCFV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c26-19-5-3-18(4-6-19)14-28-11-12-30(24(32)16-28)15-21(31)17-34-23-8-7-20(27)13-22(23)25(33)29-9-1-2-10-29/h3-8,13,21,31H,1-2,9-12,14-17H2/t21-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one?
4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one has a molecular weight of 506.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[(2S)-3-[4-chloro-2-(pyrrolidine-1-carbonyl)phenoxy]-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 71050335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).