3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride

C27H38ClF3N2O2 — CID 45262430

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl
InChIInChI=1S/C27H37F3N2O2.ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;1H/t20-,21+,25?,26?;
InChIKeyDSZSLABUWJBBGA-IICFUVEDSA-N
MW515.06 g/mol
LogP6.18
Rot. Bonds7

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (PubChem CID 45262430) has the molecular formula C27H38ClF3N2O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
PubChem CID45262430
Molecular FormulaC27H38ClF3N2O2
Molecular Weight515.06 g/mol
Exact Mass514.26
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl
InChIInChI=1S/C27H37F3N2O2.ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;1H/t20-,21+,25?,26?;
InChIKeyDSZSLABUWJBBGA-IICFUVEDSA-N
XLogP6.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (CID 45262430) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The InChIKey is DSZSLABUWJBBGA-IICFUVEDSA-N. The full InChI is InChI=1S/C27H37F3N2O2.ClH/c1-25-14-20-12-21(15-25)17-26(16-20,19-25)18-24(33)34-11-3-6-31-7-9-32(10-8-31)23-5-2-4-22(13-23)27(28,29)30;/h2,4-5,13,20-21H,3,6-12,14-19H2,1H3;1H/t20-,21+,25?,26?;.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride has a molecular weight of 515.06 g/mol, XLogP of 6.18, 7 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 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is sourced from PubChem (CID 45262430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).