N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C26H34F3N7O3 — CID 126567226

IUPACN-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C26H34F3N7O3/c1-34(2)24(38)17-39-21-9-7-20(8-10-21)31-23(37)16-35-11-13-36(14-12-35)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,7-14,16-17H2,1-2H3,(H,31,37)
InChIKeyAOKVOLYDCGRVTG-UHFFFAOYSA-N
MW549.60 g/mol
LogP2.21
Rot. Bonds8

About N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567226) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567226
Molecular FormulaC26H34F3N7O3
Molecular Weight549.60 g/mol
Exact Mass549.27
IUPAC NameN-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C26H34F3N7O3/c1-34(2)24(38)17-39-21-9-7-20(8-10-21)31-23(37)16-35-11-13-36(14-12-35)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,7-14,16-17H2,1-2H3,(H,31,37)
InChIKeyAOKVOLYDCGRVTG-UHFFFAOYSA-N
XLogP2.21
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of 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) is N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is CN(C)C(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1.
What is the InChIKey of N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is AOKVOLYDCGRVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-34(2)24(38)17-39-21-9-7-20(8-10-21)31-23(37)16-35-11-13-36(14-12-35)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,7-14,16-17H2,1-2H3,(H,31,37).
What are the key properties of N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 549.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 126567226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).