5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one

C21H27F6N7O3 — CID 154826276

IUPAC5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NC[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C21H27F6N7O3/c22-20(23,24)12-8-29-19(30-9-12)34-5-3-33(4-6-34)16(35)7-13-1-2-14(37-13)10-28-15-11-31-32-18(36)17(15)21(25,26)27/h8-9,13-15,17,28,31H,1-7,10-11H2,(H,32,36)/t13-,14-,15?,17?/m0/s1
InChIKeyUWBIYVRONUOJAG-JPQBHMHHSA-N
MW539.48 g/mol
LogP0.85
Rot. Bonds6

About 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826276) has the molecular formula C21H27F6N7O3 and a molecular weight of 539.48 g/mol. Its IUPAC name is 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826276
Molecular FormulaC21H27F6N7O3
Molecular Weight539.48 g/mol
Exact Mass539.21
IUPAC Name5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NC[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F
InChIInChI=1S/C21H27F6N7O3/c22-20(23,24)12-8-29-19(30-9-12)34-5-3-33(4-6-34)16(35)7-13-1-2-14(37-13)10-28-15-11-31-32-18(36)17(15)21(25,26)27/h8-9,13-15,17,28,31H,1-7,10-11H2,(H,32,36)/t13-,14-,15?,17?/m0/s1
InChIKeyUWBIYVRONUOJAG-JPQBHMHHSA-N
XLogP0.85
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

US10550105, Example 37
CID 154825706
US10550105, Example 147A
CID 154825826
US10550105, Example 149A
CID 154825827
US10550105, Example 456
CID 154826129
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 482
CID 154826155
US10550105, Example 505
CID 154826178
US10550105, Example 534
CID 154826214
US10550105, Example 544A
CID 154826232
US10550105, Example 544B
CID 154826233
US10550105, Example 544C
CID 154826234

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one (CID 154826276) is 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(NC[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F.
What is the InChIKey of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is UWBIYVRONUOJAG-JPQBHMHHSA-N. The full InChI is InChI=1S/C21H27F6N7O3/c22-20(23,24)12-8-29-19(30-9-12)34-5-3-33(4-6-34)16(35)7-13-1-2-14(37-13)10-28-15-11-31-32-18(36)17(15)21(25,26)27/h8-9,13-15,17,28,31H,1-7,10-11H2,(H,32,36)/t13-,14-,15?,17?/m0/s1.
What are the key properties of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?
5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 539.48 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).