2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide

C24H32FN7O3 — CID 126567201

IUPAC2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide
SMILESCNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1
InChIInChI=1S/C24H32FN7O3/c1-26-23(34)16-35-20-8-6-19(7-9-20)28-22(33)15-31-10-12-32(13-11-31)24-29-21(14-27-30-24)17-2-4-18(25)5-3-17/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,34)(H,28,33)
InChIKeyNYSULLHGDLYDSM-UHFFFAOYSA-N
MW485.56 g/mol
LogP0.99
Rot. Bonds8

About 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide

2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide (PubChem CID 126567201) has the molecular formula C24H32FN7O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide
PubChem CID126567201
Molecular FormulaC24H32FN7O3
Molecular Weight485.56 g/mol
Exact Mass485.26
IUPAC Name2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide
SMILESCNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1
InChIInChI=1S/C24H32FN7O3/c1-26-23(34)16-35-20-8-6-19(7-9-20)28-22(33)15-31-10-12-32(13-11-31)24-29-21(14-27-30-24)17-2-4-18(25)5-3-17/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,34)(H,28,33)
InChIKeyNYSULLHGDLYDSM-UHFFFAOYSA-N
XLogP0.99
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide (CID 126567201) is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide is CNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide?
The InChIKey is NYSULLHGDLYDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O3/c1-26-23(34)16-35-20-8-6-19(7-9-20)28-22(33)15-31-10-12-32(13-11-31)24-29-21(14-27-30-24)17-2-4-18(25)5-3-17/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,34)(H,28,33).
What are the key properties of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide?
2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide has a molecular weight of 485.56 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]acetamide is sourced from PubChem (CID 126567201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).