1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate

C20H26BrF6N3O2 — CID 146495665

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate
SMILESC=C/C(Br)=C\C=C(/CN1CCCC1)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C20H26BrF6N3O2/c1-2-16(21)6-5-15(13-28-7-3-4-8-28)14-29-9-11-30(12-10-29)18(31)32-17(19(22,23)24)20(25,26)27/h2,5-6,17H,1,3-4,7-14H2/b15-5+,16-6+
InChIKeyDFKVTYUTOQUJIK-IAGONARPSA-N
MW534.34 g/mol
LogP4.72
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate (PubChem CID 146495665) has the molecular formula C20H26BrF6N3O2 and a molecular weight of 534.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate
PubChem CID146495665
Molecular FormulaC20H26BrF6N3O2
Molecular Weight534.34 g/mol
Exact Mass533.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate
SMILESC=C/C(Br)=C\C=C(/CN1CCCC1)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C20H26BrF6N3O2/c1-2-16(21)6-5-15(13-28-7-3-4-8-28)14-29-9-11-30(12-10-29)18(31)32-17(19(22,23)24)20(25,26)27/h2,5-6,17H,1,3-4,7-14H2/b15-5+,16-6+
InChIKeyDFKVTYUTOQUJIK-IAGONARPSA-N
XLogP4.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate (CID 146495665) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate is C=C/C(Br)=C\C=C(/CN1CCCC1)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate?
The InChIKey is DFKVTYUTOQUJIK-IAGONARPSA-N. The full InChI is InChI=1S/C20H26BrF6N3O2/c1-2-16(21)6-5-15(13-28-7-3-4-8-28)14-29-9-11-30(12-10-29)18(31)32-17(19(22,23)24)20(25,26)27/h2,5-6,17H,1,3-4,7-14H2/b15-5+,16-6+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate has a molecular weight of 534.34 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate is sourced from PubChem (CID 146495665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).