(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione

C15H17Cl2FN2O2 — CID 162715378

IUPAC(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
SMILESC[C@@H]1CN([C@@H](C)c2cc(F)cc(Cl)c2CCl)C(=O)C(=O)N1C
InChIInChI=1S/C15H17Cl2FN2O2/c1-8-7-20(15(22)14(21)19(8)3)9(2)11-4-10(18)5-13(17)12(11)6-16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyMPLZQUSWJPCKST-BDAKNGLRSA-N
MW347.22 g/mol
LogP2.97
Rot. Bonds3

About (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione

(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione (PubChem CID 162715378) has the molecular formula C15H17Cl2FN2O2 and a molecular weight of 347.22 g/mol. Its IUPAC name is (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
PubChem CID162715378
Molecular FormulaC15H17Cl2FN2O2
Molecular Weight347.22 g/mol
Exact Mass346.07
IUPAC Name(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
SMILESC[C@@H]1CN([C@@H](C)c2cc(F)cc(Cl)c2CCl)C(=O)C(=O)N1C
InChIInChI=1S/C15H17Cl2FN2O2/c1-8-7-20(15(22)14(21)19(8)3)9(2)11-4-10(18)5-13(17)12(11)6-16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyMPLZQUSWJPCKST-BDAKNGLRSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
CID 162715395
(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 175200412
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
CID 155319373
(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
CID 162715358
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192496
1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
CID 155319356
tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
CID 164851611
5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one
CID 175204067
1-[2-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]imidazolidin-2-one
CID 155319456
(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-fluoropyrrolidin-2-one
CID 164760202
(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-fluoropyrrolidin-2-one
CID 155330231
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192607

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?
The IUPAC name of (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione (CID 162715378) is (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione.
What is the SMILES notation for (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?
The canonical SMILES for (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione is C[C@@H]1CN([C@@H](C)c2cc(F)cc(Cl)c2CCl)C(=O)C(=O)N1C.
What is the InChIKey of (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?
The InChIKey is MPLZQUSWJPCKST-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H17Cl2FN2O2/c1-8-7-20(15(22)14(21)19(8)3)9(2)11-4-10(18)5-13(17)12(11)6-16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?
(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione has a molecular weight of 347.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione is sourced from PubChem (CID 162715378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).