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

C22H23Cl2N3O2 — CID 167622663

IUPAC1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)C(CC2CCC2)C1=O
InChIInChI=1S/C22H23Cl2N3O2/c1-14-9-18(24)11-25-21(14)27-13-20(28)26(12-16-5-7-17(23)8-6-16)19(22(27)29)10-15-3-2-4-15/h5-9,11,15,19H,2-4,10,12-13H2,1H3
InChIKeyMQVIRMYDVRARQD-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.63
Rot. Bonds5

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

1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione (PubChem CID 167622663) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione
PubChem CID167622663
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione
SMILESCc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)C(CC2CCC2)C1=O
InChIInChI=1S/C22H23Cl2N3O2/c1-14-9-18(24)11-25-21(14)27-13-20(28)26(12-16-5-7-17(23)8-6-16)19(22(27)29)10-15-3-2-4-15/h5-9,11,15,19H,2-4,10,12-13H2,1H3
InChIKeyMQVIRMYDVRARQD-UHFFFAOYSA-N
XLogP4.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione (CID 167622663) is 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione is Cc1cc(Cl)cnc1N1CC(=O)N(Cc2ccc(Cl)cc2)C(CC2CCC2)C1=O.
What is the InChIKey of 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione?
The InChIKey is MQVIRMYDVRARQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-14-9-18(24)11-25-21(14)27-13-20(28)26(12-16-5-7-17(23)8-6-16)19(22(27)29)10-15-3-2-4-15/h5-9,11,15,19H,2-4,10,12-13H2,1H3.
What are the key properties of 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione?
1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione has a molecular weight of 432.35 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 167622663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).