3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride

C25H34ClF3N2O2 — CID 45262422

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33F3N2O2.ClH/c26-25(27,28)21-3-1-4-22(14-21)30-8-6-29(7-9-30)5-2-10-32-23(31)24-15-18-11-19(16-24)13-20(12-18)17-24;/h1,3-4,14,18-20H,2,5-13,15-17H2;1H
InChIKeyQRPGLLOEOFJLIV-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.40
Rot. Bonds6

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride (PubChem CID 45262422) has the molecular formula C25H34ClF3N2O2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
PubChem CID45262422
Molecular FormulaC25H34ClF3N2O2
Molecular Weight487.01 g/mol
Exact Mass486.23
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33F3N2O2.ClH/c26-25(27,28)21-3-1-4-22(14-21)30-8-6-29(7-9-30)5-2-10-32-23(31)24-15-18-11-19(16-24)13-20(12-18)17-24;/h1,3-4,14,18-20H,2,5-13,15-17H2;1H
InChIKeyQRPGLLOEOFJLIV-UHFFFAOYSA-N
XLogP5.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.40
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 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride (CID 45262422) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride is Cl.O=C(OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride?
The InChIKey is QRPGLLOEOFJLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2.ClH/c26-25(27,28)21-3-1-4-22(14-21)30-8-6-29(7-9-30)5-2-10-32-23(31)24-15-18-11-19(16-24)13-20(12-18)17-24;/h1,3-4,14,18-20H,2,5-13,15-17H2;1H.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride has a molecular weight of 487.01 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45262422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).