N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C23H32FN7O — CID 126567171

IUPACN-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCN(C)[C@@H]1CCC[C@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)C1
InChIInChI=1S/C23H32FN7O/c1-29(2)20-5-3-4-19(14-20)26-22(32)16-30-10-12-31(13-11-30)23-27-21(15-25-28-23)17-6-8-18(24)9-7-17/h6-9,15,19-20H,3-5,10-14,16H2,1-2H3,(H,26,32)/t19-,20+/m0/s1
InChIKeyZELIZRDWPSCHSY-VQTJNVASSA-N
MW441.56 g/mol
LogP1.79
Rot. Bonds6

About N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567171) has the molecular formula C23H32FN7O and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567171
Molecular FormulaC23H32FN7O
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC NameN-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCN(C)[C@@H]1CCC[C@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)C1
InChIInChI=1S/C23H32FN7O/c1-29(2)20-5-3-4-19(14-20)26-22(32)16-30-10-12-31(13-11-30)23-27-21(15-25-28-23)17-6-8-18(24)9-7-17/h6-9,15,19-20H,3-5,10-14,16H2,1-2H3,(H,26,32)/t19-,20+/m0/s1
InChIKeyZELIZRDWPSCHSY-VQTJNVASSA-N
XLogP1.79
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 126567171) is N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is CN(C)[C@@H]1CCC[C@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)C1.
What is the InChIKey of N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is ZELIZRDWPSCHSY-VQTJNVASSA-N. The full InChI is InChI=1S/C23H32FN7O/c1-29(2)20-5-3-4-19(14-20)26-22(32)16-30-10-12-31(13-11-30)23-27-21(15-25-28-23)17-6-8-18(24)9-7-17/h6-9,15,19-20H,3-5,10-14,16H2,1-2H3,(H,26,32)/t19-,20+/m0/s1.
What are the key properties of N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 126567171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).