1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine

C21H25F3N4O — CID 58229561

IUPAC1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cc(-c2ccnc(CC3CCOCC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-13-19(27-20(14-17)28-7-5-25-6-8-28)16-1-4-26-18(12-16)11-15-2-9-29-10-3-15/h1,4,12-15,25H,2-3,5-11H2
InChIKeyROLWEBKPSKLVKW-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.54
Rot. Bonds4

About 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine

1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 58229561) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID58229561
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cc(-c2ccnc(CC3CCOCC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-13-19(27-20(14-17)28-7-5-25-6-8-28)16-1-4-26-18(12-16)11-15-2-9-29-10-3-15/h1,4,12-15,25H,2-3,5-11H2
InChIKeyROLWEBKPSKLVKW-UHFFFAOYSA-N
XLogP3.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 58229561) is 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine is FC(F)(F)c1cc(-c2ccnc(CC3CCOCC3)c2)nc(N2CCNCC2)c1.
What is the InChIKey of 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is ROLWEBKPSKLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)17-13-19(27-20(14-17)28-7-5-25-6-8-28)16-1-4-26-18(12-16)11-15-2-9-29-10-3-15/h1,4,12-15,25H,2-3,5-11H2.
What are the key properties of 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 406.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(oxan-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 58229561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).