7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione

C21H20ClF3N4O3 — CID 170347442

IUPAC7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione
SMILESCn1c(=O)c(=O)n(C2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21
InChIInChI=1S/C21H20ClF3N4O3/c1-28-17-10-12(22)11-26-18(17)29(20(31)19(28)30)15-6-2-13(3-7-15)27-14-4-8-16(9-5-14)32-21(23,24)25/h4-5,8-11,13,15,27H,2-3,6-7H2,1H3
InChIKeyLOIRAXZYYBODIK-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.24
Rot. Bonds4

About 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione

7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 170347442) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione
PubChem CID170347442
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione
SMILESCn1c(=O)c(=O)n(C2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21
InChIInChI=1S/C21H20ClF3N4O3/c1-28-17-10-12(22)11-26-18(17)29(20(31)19(28)30)15-6-2-13(3-7-15)27-14-4-8-16(9-5-14)32-21(23,24)25/h4-5,8-11,13,15,27H,2-3,6-7H2,1H3
InChIKeyLOIRAXZYYBODIK-UHFFFAOYSA-N
XLogP4.24
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione (CID 170347442) is 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione is Cn1c(=O)c(=O)n(C2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21.
What is the InChIKey of 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione?
The InChIKey is LOIRAXZYYBODIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-28-17-10-12(22)11-26-18(17)29(20(31)19(28)30)15-6-2-13(3-7-15)27-14-4-8-16(9-5-14)32-21(23,24)25/h4-5,8-11,13,15,27H,2-3,6-7H2,1H3.
What are the key properties of 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione?
7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 468.86 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 170347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).