[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

C20H27F3N4O2 — CID 89487966

IUPAC[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESO=C(OC1CCN(c2ncccc2C(F)(F)F)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H27F3N4O2/c21-20(22,23)17-5-2-8-24-18(17)26-9-6-16(7-10-26)29-19(28)27-13-11-25(12-14-27)15-3-1-4-15/h2,5,8,15-16H,1,3-4,6-7,9-14H2
InChIKeyLHNGSHGDEQRTHI-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.38
Rot. Bonds3

About [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (PubChem CID 89487966) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
PubChem CID89487966
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESO=C(OC1CCN(c2ncccc2C(F)(F)F)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C20H27F3N4O2/c21-20(22,23)17-5-2-8-24-18(17)26-9-6-16(7-10-26)29-19(28)27-13-11-25(12-14-27)15-3-1-4-15/h2,5,8,15-16H,1,3-4,6-7,9-14H2
InChIKeyLHNGSHGDEQRTHI-UHFFFAOYSA-N
XLogP3.38
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The IUPAC name of [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (CID 89487966) is [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The canonical SMILES for [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is O=C(OC1CCN(c2ncccc2C(F)(F)F)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The InChIKey is LHNGSHGDEQRTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c21-20(22,23)17-5-2-8-24-18(17)26-9-6-16(7-10-26)29-19(28)27-13-11-25(12-14-27)15-3-1-4-15/h2,5,8,15-16H,1,3-4,6-7,9-14H2.
What are the key properties of [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is sourced from PubChem (CID 89487966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).