1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H26F3N5 — CID 91811600

IUPAC1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(C3CCN(Cc4ccncc4)CC3)CC2)nc1
InChIInChI=1S/C21H26F3N5/c22-21(23,24)18-1-2-20(26-15-18)29-13-11-28(12-14-29)19-5-9-27(10-6-19)16-17-3-7-25-8-4-17/h1-4,7-8,15,19H,5-6,9-14,16H2
InChIKeyMSSPXUHQAHLBNV-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.28
Rot. Bonds4

About 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 91811600) has the molecular formula C21H26F3N5 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID91811600
Molecular FormulaC21H26F3N5
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(C3CCN(Cc4ccncc4)CC3)CC2)nc1
InChIInChI=1S/C21H26F3N5/c22-21(23,24)18-1-2-20(26-15-18)29-13-11-28(12-14-29)19-5-9-27(10-6-19)16-17-3-7-25-8-4-17/h1-4,7-8,15,19H,5-6,9-14,16H2
InChIKeyMSSPXUHQAHLBNV-UHFFFAOYSA-N
XLogP3.28
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 91811600) is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is FC(F)(F)c1ccc(N2CCN(C3CCN(Cc4ccncc4)CC3)CC2)nc1.
What is the InChIKey of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is MSSPXUHQAHLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5/c22-21(23,24)18-1-2-20(26-15-18)29-13-11-28(12-14-29)19-5-9-27(10-6-19)16-17-3-7-25-8-4-17/h1-4,7-8,15,19H,5-6,9-14,16H2.
What are the key properties of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 405.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 91811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).