(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione

C21H21Cl2N3O2 — CID 167616249

IUPAC(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C2CCC2)C1=O
InChIInChI=1S/C21H21Cl2N3O2/c1-13-9-17(23)10-24-20(13)26-12-18(27)25(11-14-5-7-16(22)8-6-14)19(21(26)28)15-3-2-4-15/h5-10,15,19H,2-4,11-12H2,1H3/t19-/m0/s1
InChIKeyLTXVOANTWKKTJK-IBGZPJMESA-N
MW418.32 g/mol
LogP4.24
Rot. Bonds4

About (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione

(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione (PubChem CID 167616249) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
PubChem CID167616249
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C2CCC2)C1=O
InChIInChI=1S/C21H21Cl2N3O2/c1-13-9-17(23)10-24-20(13)26-12-18(27)25(11-14-5-7-16(22)8-6-14)19(21(26)28)15-3-2-4-15/h5-10,15,19H,2-4,11-12H2,1H3/t19-/m0/s1
InChIKeyLTXVOANTWKKTJK-IBGZPJMESA-N
XLogP4.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione (CID 167616249) is (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione is Cc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C2CCC2)C1=O.
What is the InChIKey of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione?
The InChIKey is LTXVOANTWKKTJK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-13-9-17(23)10-24-20(13)26-12-18(27)25(11-14-5-7-16(22)8-6-14)19(21(26)28)15-3-2-4-15/h5-10,15,19H,2-4,11-12H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione?
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione has a molecular weight of 418.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione is sourced from PubChem (CID 167616249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).