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

C25H30F6N6O — CID 88873013

IUPAC1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H30F6N6O/c26-24(27,28)18-3-6-22(33-16-18)34-19-7-10-37(11-8-19)23(38)2-1-9-35-12-14-36(15-13-35)20-4-5-21(32-17-20)25(29,30)31/h3-6,16-17,19H,1-2,7-15H2,(H,33,34)
InChIKeyXTIRQMLAJSOCGJ-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.52
Rot. Bonds7

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

1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 88873013) has the molecular formula C25H30F6N6O and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID88873013
Molecular FormulaC25H30F6N6O
Molecular Weight544.54 g/mol
Exact Mass544.24
IUPAC Name1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H30F6N6O/c26-24(27,28)18-3-6-22(33-16-18)34-19-7-10-37(11-8-19)23(38)2-1-9-35-12-14-36(15-13-35)20-4-5-21(32-17-20)25(29,30)31/h3-6,16-17,19H,1-2,7-15H2,(H,33,34)
InChIKeyXTIRQMLAJSOCGJ-UHFFFAOYSA-N
XLogP4.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one (CID 88873013) is 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is XTIRQMLAJSOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N6O/c26-24(27,28)18-3-6-22(33-16-18)34-19-7-10-37(11-8-19)23(38)2-1-9-35-12-14-36(15-13-35)20-4-5-21(32-17-20)25(29,30)31/h3-6,16-17,19H,1-2,7-15H2,(H,33,34).
What are the key properties of 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one?
1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 544.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 88873013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).