2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride

C22H20ClF6N3O2 — CID 22393919

IUPAC2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
SMILESCl.N#CCN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H19F6N3O2.ClH/c23-21(24,25)16-8-14(9-17(10-16)22(26,27)28)12-33-13-18-20(15-4-2-1-3-5-15)31(7-6-29)11-19(32)30-18;/h1-5,8-10,18,20H,7,11-13H2,(H,30,32);1H
InChIKeyLZHZMGMIETVTHQ-UHFFFAOYSA-N
MW507.86 g/mol
LogP4.73
Rot. Bonds6

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride (PubChem CID 22393919) has the molecular formula C22H20ClF6N3O2 and a molecular weight of 507.86 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
PubChem CID22393919
Molecular FormulaC22H20ClF6N3O2
Molecular Weight507.86 g/mol
Exact Mass507.11
IUPAC Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
SMILESCl.N#CCN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H19F6N3O2.ClH/c23-21(24,25)16-8-14(9-17(10-16)22(26,27)28)12-33-13-18-20(15-4-2-1-3-5-15)31(7-6-29)11-19(32)30-18;/h1-5,8-10,18,20H,7,11-13H2,(H,30,32);1H
InChIKeyLZHZMGMIETVTHQ-UHFFFAOYSA-N
XLogP4.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride?
The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride (CID 22393919) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride is Cl.N#CCN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride?
The InChIKey is LZHZMGMIETVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2.ClH/c23-21(24,25)16-8-14(9-17(10-16)22(26,27)28)12-33-13-18-20(15-4-2-1-3-5-15)31(7-6-29)11-19(32)30-18;/h1-5,8-10,18,20H,7,11-13H2,(H,30,32);1H.
What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride?
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride has a molecular weight of 507.86 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 22393919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).