2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid

C24H29F3N6O4 — CID 126583011

IUPAC2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C24H29F3N6O4/c25-24(26,27)17-3-1-16(2-4-17)20-13-28-31-23(30-20)33-11-9-32(10-12-33)14-21(34)29-18-5-7-19(8-6-18)37-15-22(35)36/h1-4,13,18-19H,5-12,14-15H2,(H,29,34)(H,35,36)
InChIKeyHIXYSWLPQKUODK-UHFFFAOYSA-N
MW522.53 g/mol
LogP2.21
Rot. Bonds8

About 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid

2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid (PubChem CID 126583011) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
PubChem CID126583011
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C24H29F3N6O4/c25-24(26,27)17-3-1-16(2-4-17)20-13-28-31-23(30-20)33-11-9-32(10-12-33)14-21(34)29-18-5-7-19(8-6-18)37-15-22(35)36/h1-4,13,18-19H,5-12,14-15H2,(H,29,34)(H,35,36)
InChIKeyHIXYSWLPQKUODK-UHFFFAOYSA-N
XLogP2.21
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
CID 126567226
ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
CID 126578137
N-(4-methylcyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
CID 168993833
N-(4-aminocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
CID 171390216
sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
CID 162192268
2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;dihydrochloride
CID 156698910
N-(4-aminocyclohexyl)-2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
CID 177144404
N-cyclopropyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 6468807
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 25365828
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid (CID 126583011) is 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1.
What is the InChIKey of 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The InChIKey is HIXYSWLPQKUODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c25-24(26,27)17-3-1-16(2-4-17)20-13-28-31-23(30-20)33-11-9-32(10-12-33)14-21(34)29-18-5-7-19(8-6-18)37-15-22(35)36/h1-4,13,18-19H,5-12,14-15H2,(H,29,34)(H,35,36).
What are the key properties of 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid has a molecular weight of 522.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 126583011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).