2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C25H20ClF3N6O4 — CID 121296415

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCC(F)(F)F
InChIInChI=1S/C25H20ClF3N6O4/c26-17-6-4-16(5-7-17)13-34-22(32-18-8-10-19(11-9-18)39-21-3-1-2-12-30-21)33-23(37)35(24(34)38)14-20(36)31-15-25(27,28)29/h1-12H,13-15H2,(H,31,36)(H,32,33,37)
InChIKeyRXYNFALWOGFABI-UHFFFAOYSA-N
MW560.92 g/mol
LogP3.72
Rot. Bonds9

About 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 121296415) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID121296415
Molecular FormulaC25H20ClF3N6O4
Molecular Weight560.92 g/mol
Exact Mass560.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCC(F)(F)F
InChIInChI=1S/C25H20ClF3N6O4/c26-17-6-4-16(5-7-17)13-34-22(32-18-8-10-19(11-9-18)39-21-3-1-2-12-30-21)33-23(37)35(24(34)38)14-20(36)31-15-25(27,28)29/h1-12H,13-15H2,(H,31,36)(H,32,33,37)
InChIKeyRXYNFALWOGFABI-UHFFFAOYSA-N
XLogP3.72
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.92
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 121296415) is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCC(F)(F)F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RXYNFALWOGFABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O4/c26-17-6-4-16(5-7-17)13-34-22(32-18-8-10-19(11-9-18)39-21-3-1-2-12-30-21)33-23(37)35(24(34)38)14-20(36)31-15-25(27,28)29/h1-12H,13-15H2,(H,31,36)(H,32,33,37).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 560.92 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 121296415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).