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

C18H19ClF6N2O4 — CID 89480887

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H19ClF6N2O4/c19-12-1-3-13(4-2-12)30-10-14(28)26-9-11-5-7-27(8-6-11)16(29)31-15(17(20,21)22)18(23,24)25/h1-4,11,15H,5-10H2,(H,26,28)
InChIKeyMPYYWCHYGUZZOV-UHFFFAOYSA-N
MW476.80 g/mol
LogP4.18
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 89480887) has the molecular formula C18H19ClF6N2O4 and a molecular weight of 476.80 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID89480887
Molecular FormulaC18H19ClF6N2O4
Molecular Weight476.80 g/mol
Exact Mass476.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H19ClF6N2O4/c19-12-1-3-13(4-2-12)30-10-14(28)26-9-11-5-7-27(8-6-11)16(29)31-15(17(20,21)22)18(23,24)25/h1-4,11,15H,5-10H2,(H,26,28)
InChIKeyMPYYWCHYGUZZOV-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.80
LogP ≤ 54.18
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]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate (CID 89480887) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate is O=C(COc1ccc(Cl)cc1)NCC1CCN(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]methyl]piperidine-1-carboxylate?
The InChIKey is MPYYWCHYGUZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF6N2O4/c19-12-1-3-13(4-2-12)30-10-14(28)26-9-11-5-7-27(8-6-11)16(29)31-15(17(20,21)22)18(23,24)25/h1-4,11,15H,5-10H2,(H,26,28).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 476.80 g/mol, XLogP of 4.18, 6 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).