1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione

C15H18ClFN2O3 — CID 155319373

IUPAC1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
SMILESCC1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C
InChIInChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyPXNGMWXYFWKSKP-IENPIDJESA-N
MW328.77 g/mol
LogP1.72
Rot. Bonds3

About 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione

1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione (PubChem CID 155319373) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
PubChem CID155319373
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
SMILESCC1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C
InChIInChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyPXNGMWXYFWKSKP-IENPIDJESA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione (CID 155319373) is 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione is CC1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C.
What is the InChIKey of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The InChIKey is PXNGMWXYFWKSKP-IENPIDJESA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione has a molecular weight of 328.77 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 155319373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).