[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C19H27F3N4O2 — CID 89487833

IUPAC[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-14(2)24-9-11-26(12-10-24)18(27)28-16-5-7-25(8-6-16)17-4-3-15(13-23-17)19(20,21)22/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyIPJUUYQGGWIMME-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.23
Rot. Bonds3

About [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487833) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487833
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-14(2)24-9-11-26(12-10-24)18(27)28-16-5-7-25(8-6-16)17-4-3-15(13-23-17)19(20,21)22/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyIPJUUYQGGWIMME-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-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487833) is [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is IPJUUYQGGWIMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-14(2)24-9-11-26(12-10-24)18(27)28-16-5-7-25(8-6-16)17-4-3-15(13-23-17)19(20,21)22/h3-4,13-14,16H,5-12H2,1-2H3.
What are the key properties of [1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).