1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate

C17H17ClF6N2O4 — CID 89480903

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)cc1)NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H17ClF6N2O4/c18-10-1-3-12(4-2-10)29-9-13(27)25-11-5-7-26(8-6-11)15(28)30-14(16(19,20)21)17(22,23)24/h1-4,11,14H,5-9H2,(H,25,27)
InChIKeyLLXKAUSOBRBTIU-UHFFFAOYSA-N
MW462.77 g/mol
LogP3.93
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate (PubChem CID 89480903) has the molecular formula C17H17ClF6N2O4 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
PubChem CID89480903
Molecular FormulaC17H17ClF6N2O4
Molecular Weight462.77 g/mol
Exact Mass462.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)cc1)NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H17ClF6N2O4/c18-10-1-3-12(4-2-10)29-9-13(27)25-11-5-7-26(8-6-11)15(28)30-14(16(19,20)21)17(22,23)24/h1-4,11,14H,5-9H2,(H,25,27)
InChIKeyLLXKAUSOBRBTIU-UHFFFAOYSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate (CID 89480903) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate is O=C(COc1ccc(Cl)cc1)NC1CCN(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-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is LLXKAUSOBRBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF6N2O4/c18-10-1-3-12(4-2-10)29-9-13(27)25-11-5-7-26(8-6-11)15(28)30-14(16(19,20)21)17(22,23)24/h1-4,11,14H,5-9H2,(H,25,27).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 462.77 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 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-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89480903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).