[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C19H27F3N4O2 — CID 71522477

IUPAC[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-14(2)24-10-12-26(13-11-24)18(27)28-15-6-8-25(9-7-15)17-5-3-4-16(23-17)19(20,21)22/h3-5,14-15H,6-13H2,1-2H3
InChIKeyXQUWPGXIWZJTIA-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.23
Rot. Bonds3

About [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 71522477) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID71522477
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-14(2)24-10-12-26(13-11-24)18(27)28-15-6-8-25(9-7-15)17-5-3-4-16(23-17)19(20,21)22/h3-5,14-15H,6-13H2,1-2H3
InChIKeyXQUWPGXIWZJTIA-UHFFFAOYSA-N
XLogP3.23
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 71522477) is [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1.
What is the InChIKey of [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is XQUWPGXIWZJTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-14(2)24-10-12-26(13-11-24)18(27)28-15-6-8-25(9-7-15)17-5-3-4-16(23-17)19(20,21)22/h3-5,14-15H,6-13H2,1-2H3.
What are the key properties of [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 71522477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).