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

C19H23F3N2O5 — CID 67084196

IUPAC[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-12(2-4-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-7-5-15(25)6-8-23/h1-4,13,15-16,25H,5-11H2,(H,27,28)
InChIKeyJBDXHBHIMMDRQJ-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.13
Rot. Bonds2

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

[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate (PubChem CID 67084196) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
PubChem CID67084196
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-12(2-4-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-7-5-15(25)6-8-23/h1-4,13,15-16,25H,5-11H2,(H,27,28)
InChIKeyJBDXHBHIMMDRQJ-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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Related Compounds

[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250
N'-[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzenecarboximidamide
CID 91124904
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638
[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762888
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
(4-hydroxypiperidin-1-yl)-[3-(3-pyridin-4-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241584
[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidin-3-yl] methyl carbonate
CID 67084302
[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241452
[5-(3,4-dimethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 67084237
1-[3-benzamido-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carboxamide
CID 66701330
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate (CID 67084196) is [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate is O=C(O)OC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1.
What is the InChIKey of [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
The InChIKey is JBDXHBHIMMDRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c20-19(21,22)14-3-1-12(2-4-14)13-9-16(29-18(27)28)11-24(10-13)17(26)23-7-5-15(25)6-8-23/h1-4,13,15-16,25H,5-11H2,(H,27,28).
What are the key properties of [1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate?
[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(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-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67084196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).