5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile

C26H29F6N3O — CID 22353139

IUPAC5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile
SMILESN#CCCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H29F6N3O/c27-25(28,29)22-15-20(16-23(17-22)26(30,31)32)18-36-19-24(21-7-3-1-4-8-21)35-13-11-34(12-14-35)10-6-2-5-9-33/h1,3-4,7-8,15-17,24H,2,5-6,10-14,18-19H2
InChIKeyCQRQIBZMDSUPBX-UHFFFAOYSA-N
MW513.53 g/mol
LogP6.29
Rot. Bonds10

About 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile

5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile (PubChem CID 22353139) has the molecular formula C26H29F6N3O and a molecular weight of 513.53 g/mol. Its IUPAC name is 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile
PubChem CID22353139
Molecular FormulaC26H29F6N3O
Molecular Weight513.53 g/mol
Exact Mass513.22
IUPAC Name5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile
SMILESN#CCCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H29F6N3O/c27-25(28,29)22-15-20(16-23(17-22)26(30,31)32)18-36-19-24(21-7-3-1-4-8-21)35-13-11-34(12-14-35)10-6-2-5-9-33/h1,3-4,7-8,15-17,24H,2,5-6,10-14,18-19H2
InChIKeyCQRQIBZMDSUPBX-UHFFFAOYSA-N
XLogP6.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile?
The IUPAC name of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile (CID 22353139) is 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile?
The canonical SMILES for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile is N#CCCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile?
The InChIKey is CQRQIBZMDSUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O/c27-25(28,29)22-15-20(16-23(17-22)26(30,31)32)18-36-19-24(21-7-3-1-4-8-21)35-13-11-34(12-14-35)10-6-2-5-9-33/h1,3-4,7-8,15-17,24H,2,5-6,10-14,18-19H2.
What are the key properties of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile?
5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile has a molecular weight of 513.53 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 22353139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).