2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide

C21H18F5N5O4 — CID 162533922

IUPAC2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyJHDIUUFGPILEJO-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.27
Rot. Bonds8

About 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide

2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide (PubChem CID 162533922) has the molecular formula C21H18F5N5O4 and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
PubChem CID162533922
Molecular FormulaC21H18F5N5O4
Molecular Weight499.40 g/mol
Exact Mass499.13
IUPAC Name2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyJHDIUUFGPILEJO-UHFFFAOYSA-N
XLogP2.27
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide (CID 162533922) is 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)nc(Nc2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The InChIKey is JHDIUUFGPILEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33).
What are the key properties of 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide has a molecular weight of 499.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 162533922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).