2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide

C21H19ClF3N7O2 — CID 141267125

IUPAC2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide
SMILESCc1nc(NCC(N)=O)nc(-c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C21H19ClF3N7O2/c1-10-3-4-12(7-14(10)18-28-11(2)29-19(32-18)27-9-17(26)33)30-20(34)31-13-5-6-16(22)15(8-13)21(23,24)25/h3-8H,9H2,1-2H3,(H2,26,33)(H2,30,31,34)(H,27,28,29,32)
InChIKeyOVEWVJJPOONRPZ-UHFFFAOYSA-N
MW493.88 g/mol
LogP4.37
Rot. Bonds6

About 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide

2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide (PubChem CID 141267125) has the molecular formula C21H19ClF3N7O2 and a molecular weight of 493.88 g/mol. Its IUPAC name is 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide
PubChem CID141267125
Molecular FormulaC21H19ClF3N7O2
Molecular Weight493.88 g/mol
Exact Mass493.12
IUPAC Name2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide
SMILESCc1nc(NCC(N)=O)nc(-c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C21H19ClF3N7O2/c1-10-3-4-12(7-14(10)18-28-11(2)29-19(32-18)27-9-17(26)33)30-20(34)31-13-5-6-16(22)15(8-13)21(23,24)25/h3-8H,9H2,1-2H3,(H2,26,33)(H2,30,31,34)(H,27,28,29,32)
InChIKeyOVEWVJJPOONRPZ-UHFFFAOYSA-N
XLogP4.37
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 151703950
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
CID 135312538
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide?
The IUPAC name of 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide (CID 141267125) is 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide.
What is the SMILES notation for 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide?
The canonical SMILES for 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide is Cc1nc(NCC(N)=O)nc(-c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1.
What is the InChIKey of 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide?
The InChIKey is OVEWVJJPOONRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2/c1-10-3-4-12(7-14(10)18-28-11(2)29-19(32-18)27-9-17(26)33)30-20(34)31-13-5-6-16(22)15(8-13)21(23,24)25/h3-8H,9H2,1-2H3,(H2,26,33)(H2,30,31,34)(H,27,28,29,32).
What are the key properties of 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide?
2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide has a molecular weight of 493.88 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-6-methyl-1,3,5-triazin-2-yl]amino]acetamide is sourced from PubChem (CID 141267125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).