[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate

C19H23F3N2O5 — CID 67084250

IUPAC[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-2-12(8-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-6-4-15(25)5-7-23/h1-3,8,13,15-16,25H,4-7,9-11H2,(H,27,28)
InChIKeyFNGJFBIVHITSKQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.13
Rot. Bonds2

About [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate

[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate (PubChem CID 67084250) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
PubChem CID67084250
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-2-12(8-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-6-4-15(25)5-7-23/h1-3,8,13,15-16,25H,4-7,9-11H2,(H,27,28)
InChIKeyFNGJFBIVHITSKQ-UHFFFAOYSA-N
XLogP3.13
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate (CID 67084250) is [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate is O=C(O)OC1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)CC2)C1.
What is the InChIKey of [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The InChIKey is FNGJFBIVHITSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-2-12(8-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-6-4-15(25)5-7-23/h1-3,8,13,15-16,25H,4-7,9-11H2,(H,27,28).
What are the key properties of [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate has a molecular weight of 416.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67084250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).