(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione

C14H16ClFN2O2 — CID 165418889

IUPAC(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(Cl)c2F)[C@@H](C)C(=O)N1C
InChIInChI=1S/C14H16ClFN2O2/c1-8-14(20)18(9(2)13(19)17(8)3)7-10-5-4-6-11(15)12(10)16/h4-6,8-9H,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKQLUCYQAVXBYMF-IUCAKERBSA-N
MW298.75 g/mol
LogP2.06
Rot. Bonds2

About (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione

(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione (PubChem CID 165418889) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
PubChem CID165418889
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(Cl)c2F)[C@@H](C)C(=O)N1C
InChIInChI=1S/C14H16ClFN2O2/c1-8-14(20)18(9(2)13(19)17(8)3)7-10-5-4-6-11(15)12(10)16/h4-6,8-9H,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKQLUCYQAVXBYMF-IUCAKERBSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165425030
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
1-[(2-chlorophenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874852
1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 102862934
(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91915994
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 102862804
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
N-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115695890
7-chloro-1-[(3-chloro-2-fluorophenyl)methyl]indole-2,3-dione
CID 102856251
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione (CID 165418889) is (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2cccc(Cl)c2F)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione?
The InChIKey is KQLUCYQAVXBYMF-IUCAKERBSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-8-14(20)18(9(2)13(19)17(8)3)7-10-5-4-6-11(15)12(10)16/h4-6,8-9H,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione?
(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 165418889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).