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

C27H30F6N6O — CID 58577219

IUPAC2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,36H,1-2,7-15H2
InChIKeyARUSSOGHLKZLSJ-UHFFFAOYSA-N
MW568.57 g/mol
LogP5.00
Rot. Bonds7

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

2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 58577219) has the molecular formula C27H30F6N6O and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
PubChem CID58577219
Molecular FormulaC27H30F6N6O
Molecular Weight568.57 g/mol
Exact Mass568.24
IUPAC Name2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,36H,1-2,7-15H2
InChIKeyARUSSOGHLKZLSJ-UHFFFAOYSA-N
XLogP5.00
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 55.00
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-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile (CID 58577219) is 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile is N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is ARUSSOGHLKZLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,36H,1-2,7-15H2.
What are the key properties of 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 568.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 58577219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).