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

C23H23F6N3O — CID 10140125

IUPAC2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-33-16-21(18-4-2-1-3-5-18)32-10-8-31(7-6-30)9-11-32/h1-5,12-14,21H,7-11,15-16H2
InChIKeyQDGXTXLVIWMVDH-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.12
Rot. Bonds7

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

2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile (PubChem CID 10140125) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
PubChem CID10140125
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-33-16-21(18-4-2-1-3-5-18)32-10-8-31(7-6-30)9-11-32/h1-5,12-14,21H,7-11,15-16H2
InChIKeyQDGXTXLVIWMVDH-UHFFFAOYSA-N
XLogP5.12
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile (CID 10140125) is 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile?
The InChIKey is QDGXTXLVIWMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-33-16-21(18-4-2-1-3-5-18)32-10-8-31(7-6-30)9-11-32/h1-5,12-14,21H,7-11,15-16H2.
What are the key properties of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile?
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile has a molecular weight of 471.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10140125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).