2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile

C26H28F6N6O — CID 89025334

IUPAC2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H28F6N6O/c27-25(28,29)19-2-4-23(34-17-19)37-13-11-36(12-14-37)8-7-24(39)38-9-5-20(6-10-38)35-21-3-1-18(16-33)22(15-21)26(30,31)32/h1-4,15,17,20,35H,5-14H2
InChIKeyFKHIBPDPLXOWDK-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.61
Rot. Bonds6

About 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile

2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 89025334) has the molecular formula C26H28F6N6O and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile
PubChem CID89025334
Molecular FormulaC26H28F6N6O
Molecular Weight554.54 g/mol
Exact Mass554.22
IUPAC Name2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H28F6N6O/c27-25(28,29)19-2-4-23(34-17-19)37-13-11-36(12-14-37)8-7-24(39)38-9-5-20(6-10-38)35-21-3-1-18(16-33)22(15-21)26(30,31)32/h1-4,15,17,20,35H,5-14H2
InChIKeyFKHIBPDPLXOWDK-UHFFFAOYSA-N
XLogP4.61
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile (CID 89025334) is 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile is N#Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is FKHIBPDPLXOWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N6O/c27-25(28,29)19-2-4-23(34-17-19)37-13-11-36(12-14-37)8-7-24(39)38-9-5-20(6-10-38)35-21-3-1-18(16-33)22(15-21)26(30,31)32/h1-4,15,17,20,35H,5-14H2.
What are the key properties of 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile?
2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 554.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 89025334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).