4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

C25H33F3N6O — CID 58577060

IUPAC4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O/c1-19-4-6-22(18-29-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-8-21(9-12-34)31-23-7-5-20(17-30-23)25(26,27)28/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31)
InChIKeyRQNYCIMICMOFHM-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.81
Rot. Bonds7

About 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 58577060) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
PubChem CID58577060
Molecular FormulaC25H33F3N6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Name4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O/c1-19-4-6-22(18-29-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-8-21(9-12-34)31-23-7-5-20(17-30-23)25(26,27)28/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31)
InChIKeyRQNYCIMICMOFHM-UHFFFAOYSA-N
XLogP3.81
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 58577060) is 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)CC2)cn1.
What is the InChIKey of 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is RQNYCIMICMOFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-19-4-6-22(18-29-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-8-21(9-12-34)31-23-7-5-20(17-30-23)25(26,27)28/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31).
What are the key properties of 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?
4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 490.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58577060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).