1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

C21H23F6N3O2 — CID 155545255

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2
InChIKeyIWMDEBPIZOQGLH-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.02
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 155545255) has the molecular formula C21H23F6N3O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID155545255
Molecular FormulaC21H23F6N3O2
Molecular Weight463.42 g/mol
Exact Mass463.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2
InChIKeyIWMDEBPIZOQGLH-UHFFFAOYSA-N
XLogP4.02
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 155545255) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IWMDEBPIZOQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 463.42 g/mol, XLogP of 4.02, 4 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-[(4-ethynyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155545255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).