1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C21H24F9N3O2 — CID 155550747

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCCC2)CC1
InChIInChI=1S/C21H24F9N3O2/c22-19(23,24)15-5-4-14(16(12-15)32-6-2-1-3-7-32)13-31-8-10-33(11-9-31)18(34)35-17(20(25,26)27)21(28,29)30/h4-5,12,17H,1-3,6-11,13H2
InChIKeyBYENLAAWZDJLPX-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.44
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 155550747) has the molecular formula C21H24F9N3O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID155550747
Molecular FormulaC21H24F9N3O2
Molecular Weight521.42 g/mol
Exact Mass521.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCCC2)CC1
InChIInChI=1S/C21H24F9N3O2/c22-19(23,24)15-5-4-14(16(12-15)32-6-2-1-3-7-32)13-31-8-10-33(11-9-31)18(34)35-17(20(25,26)27)21(28,29)30/h4-5,12,17H,1-3,6-11,13H2
InChIKeyBYENLAAWZDJLPX-UHFFFAOYSA-N
XLogP5.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.44
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-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 155550747) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BYENLAAWZDJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F9N3O2/c22-19(23,24)15-5-4-14(16(12-15)32-6-2-1-3-7-32)13-31-8-10-33(11-9-31)18(34)35-17(20(25,26)27)21(28,29)30/h4-5,12,17H,1-3,6-11,13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 5.44, 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-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).