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

C20H30F3N5O — CID 70644830

IUPAC1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H30F3N5O/c1-24-16-6-9-28(10-7-16)19(29)3-2-8-26-11-13-27(14-12-26)17-4-5-18(25-15-17)20(21,22)23/h4-5,15-16,24H,2-3,6-14H2,1H3
InChIKeyZUDNCNDSTHDUBA-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.21
Rot. Bonds6

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

1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 70644830) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID70644830
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC Name1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H30F3N5O/c1-24-16-6-9-28(10-7-16)19(29)3-2-8-26-11-13-27(14-12-26)17-4-5-18(25-15-17)20(21,22)23/h4-5,15-16,24H,2-3,6-14H2,1H3
InChIKeyZUDNCNDSTHDUBA-UHFFFAOYSA-N
XLogP2.21
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one (CID 70644830) is 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one is CNC1CCN(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is ZUDNCNDSTHDUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-24-16-6-9-28(10-7-16)19(29)3-2-8-26-11-13-27(14-12-26)17-4-5-18(25-15-17)20(21,22)23/h4-5,15-16,24H,2-3,6-14H2,1H3.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 413.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70644830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).