4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C29H36F3N5 — CID 168992554

IUPAC4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(N4CCN(CC5CCNCC5)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N5/c30-29(31,32)28-19-27(6-3-25(28)20-33)36-13-9-24(10-14-36)23-1-4-26(5-2-23)37-17-15-35(16-18-37)21-22-7-11-34-12-8-22/h1-6,19,22,24,34H,7-18,21H2
InChIKeyXEVSGVFOISRNER-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.08
Rot. Bonds5

About 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992554) has the molecular formula C29H36F3N5 and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992554
Molecular FormulaC29H36F3N5
Molecular Weight511.64 g/mol
Exact Mass511.29
IUPAC Name4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(N4CCN(CC5CCNCC5)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N5/c30-29(31,32)28-19-27(6-3-25(28)20-33)36-13-9-24(10-14-36)23-1-4-26(5-2-23)37-17-15-35(16-18-37)21-22-7-11-34-12-8-22/h1-6,19,22,24,34H,7-18,21H2
InChIKeyXEVSGVFOISRNER-UHFFFAOYSA-N
XLogP5.08
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992554) is 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ccc(N4CCN(CC5CCNCC5)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XEVSGVFOISRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5/c30-29(31,32)28-19-27(6-3-25(28)20-33)36-13-9-24(10-14-36)23-1-4-26(5-2-23)37-17-15-35(16-18-37)21-22-7-11-34-12-8-22/h1-6,19,22,24,34H,7-18,21H2.
What are the key properties of 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 511.64 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).