acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride

C27H30ClF3N3O+ — CID 70555088

IUPACacetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
SMILESCC(=O)[N+](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H29F3N3O.ClH/c1-22(34)33(25-11-4-2-5-12-25,26-13-6-3-7-14-26)20-19-31-15-17-32(18-16-31)24-10-8-9-23(21-24)27(28,29)30;/h2-14,21H,15-20H2,1H3;1H/q+1;
InChIKeyFXLLRGXDESIJHG-UHFFFAOYSA-N
MW505.00 g/mol
LogP6.13
Rot. Bonds6

About acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride

acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride (PubChem CID 70555088) has the molecular formula C27H30ClF3N3O+ and a molecular weight of 505.00 g/mol. Its IUPAC name is acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride.

Molecular Properties

Compound Nameacetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
PubChem CID70555088
Molecular FormulaC27H30ClF3N3O+
Molecular Weight505.00 g/mol
Exact Mass504.20
IUPAC Nameacetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
SMILESCC(=O)[N+](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H29F3N3O.ClH/c1-22(34)33(25-11-4-2-5-12-25,26-13-6-3-7-14-26)20-19-31-15-17-32(18-16-31)24-10-8-9-23(21-24)27(28,29)30;/h2-14,21H,15-20H2,1H3;1H/q+1;
InChIKeyFXLLRGXDESIJHG-UHFFFAOYSA-N
XLogP6.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride?
The IUPAC name of acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride (CID 70555088) is acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride.
What is the SMILES notation for acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride?
The canonical SMILES for acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride is CC(=O)[N+](CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride?
The InChIKey is FXLLRGXDESIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N3O.ClH/c1-22(34)33(25-11-4-2-5-12-25,26-13-6-3-7-14-26)20-19-31-15-17-32(18-16-31)24-10-8-9-23(21-24)27(28,29)30;/h2-14,21H,15-20H2,1H3;1H/q+1;.
What are the key properties of acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride?
acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride has a molecular weight of 505.00 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride is sourced from PubChem (CID 70555088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).