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

C19H23F6N3O2 — CID 155547201

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCCC2)CC1
InChIInChI=1S/C19H23F6N3O2/c20-18(21,22)16(19(23,24)25)30-17(29)28-11-9-26(10-12-28)13-14-5-1-2-6-15(14)27-7-3-4-8-27/h1-2,5-6,16H,3-4,7-13H2
InChIKeyXOUXYPLBBIZROA-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.03
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 155547201) has the molecular formula C19H23F6N3O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID155547201
Molecular FormulaC19H23F6N3O2
Molecular Weight439.40 g/mol
Exact Mass439.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCCC2)CC1
InChIInChI=1S/C19H23F6N3O2/c20-18(21,22)16(19(23,24)25)30-17(29)28-11-9-26(10-12-28)13-14-5-1-2-6-15(14)27-7-3-4-8-27/h1-2,5-6,16H,3-4,7-13H2
InChIKeyXOUXYPLBBIZROA-UHFFFAOYSA-N
XLogP4.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 155547201) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is XOUXYPLBBIZROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6N3O2/c20-18(21,22)16(19(23,24)25)30-17(29)28-11-9-26(10-12-28)13-14-5-1-2-6-15(14)27-7-3-4-8-27/h1-2,5-6,16H,3-4,7-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 439.40 g/mol, XLogP of 4.03, 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-[(2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155547201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).