5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C18H16F3N5O8S — CID 22222433

IUPAC5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16F3N5O8S/c1-10-7-24(17(30)22-16(10)29)8-14(27)23-4-5-25(15(28)9-23)35(33,34)13-3-2-11(18(19,20)21)6-12(13)26(31)32/h2-3,6-7H,4-5,8-9H2,1H3,(H,22,29,30)
InChIKeyDBRSVXRWOPNJTA-UHFFFAOYSA-N
MW519.41 g/mol
LogP-0.17
Rot. Bonds5

About 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 22222433) has the molecular formula C18H16F3N5O8S and a molecular weight of 519.41 g/mol. Its IUPAC name is 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID22222433
Molecular FormulaC18H16F3N5O8S
Molecular Weight519.41 g/mol
Exact Mass519.07
IUPAC Name5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16F3N5O8S/c1-10-7-24(17(30)22-16(10)29)8-14(27)23-4-5-25(15(28)9-23)35(33,34)13-3-2-11(18(19,20)21)6-12(13)26(31)32/h2-3,6-7H,4-5,8-9H2,1H3,(H,22,29,30)
InChIKeyDBRSVXRWOPNJTA-UHFFFAOYSA-N
XLogP-0.17
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 22222433) is 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is DBRSVXRWOPNJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O8S/c1-10-7-24(17(30)22-16(10)29)8-14(27)23-4-5-25(15(28)9-23)35(33,34)13-3-2-11(18(19,20)21)6-12(13)26(31)32/h2-3,6-7H,4-5,8-9H2,1H3,(H,22,29,30).
What are the key properties of 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 519.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 22222433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).