4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

C25H33F3N6O2 — CID 58576445

IUPAC4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCOc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O2/c1-36-23-5-4-21(18-30-23)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-19(8-12-34)31-20-6-9-29-22(17-20)25(26,27)28/h4-6,9,17-19H,2-3,7-8,10-16H2,1H3,(H,29,31)
InChIKeyLVFOFOOIILDVDB-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.51
Rot. Bonds8

About 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 58576445) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
PubChem CID58576445
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC Name4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCOc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O2/c1-36-23-5-4-21(18-30-23)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-19(8-12-34)31-20-6-9-29-22(17-20)25(26,27)28/h4-6,9,17-19H,2-3,7-8,10-16H2,1H3,(H,29,31)
InChIKeyLVFOFOOIILDVDB-UHFFFAOYSA-N
XLogP3.51
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 58576445) is 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is COc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1.
What is the InChIKey of 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is LVFOFOOIILDVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-36-23-5-4-21(18-30-23)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-19(8-12-34)31-20-6-9-29-22(17-20)25(26,27)28/h4-6,9,17-19H,2-3,7-8,10-16H2,1H3,(H,29,31).
What are the key properties of 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 506.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).