tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C21H26F4N4O2 — CID 130308314

IUPACtert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C21H26F4N4O2/c1-6-15(22)8-7-14(2)16-13-28(19(30)31-20(3,4)5)11-12-29(16)18-26-10-9-17(27-18)21(23,24)25/h6-10,16H,2,11-13H2,1,3-5H3/b8-7-,15-6+/t16-/m0/s1
InChIKeyPAZOHNKHJAKWHE-DVHLFODCSA-N
MW442.46 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 130308314) has the molecular formula C21H26F4N4O2 and a molecular weight of 442.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID130308314
Molecular FormulaC21H26F4N4O2
Molecular Weight442.46 g/mol
Exact Mass442.20
IUPAC Nametert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C21H26F4N4O2/c1-6-15(22)8-7-14(2)16-13-28(19(30)31-20(3,4)5)11-12-29(16)18-26-10-9-17(27-18)21(23,24)25/h6-10,16H,2,11-13H2,1,3-5H3/b8-7-,15-6+/t16-/m0/s1
InChIKeyPAZOHNKHJAKWHE-DVHLFODCSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 130308314) is tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C=C(/C=C\C(F)=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PAZOHNKHJAKWHE-DVHLFODCSA-N. The full InChI is InChI=1S/C21H26F4N4O2/c1-6-15(22)8-7-14(2)16-13-28(19(30)31-20(3,4)5)11-12-29(16)18-26-10-9-17(27-18)21(23,24)25/h6-10,16H,2,11-13H2,1,3-5H3/b8-7-,15-6+/t16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130308314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).