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

C26H36ClF3N2O2 — CID 45262413

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl
InChIInChI=1S/C26H35F3N2O2.ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29;/h2-4,12,19-20H,5-11,13-18H2,1H3;1H/t19-,20+,24?,25?;
InChIKeyABYMQSOIRBEMDH-ZHDDASLTSA-N
MW501.03 g/mol
LogP5.79
Rot. Bonds6

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

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (PubChem CID 45262413) has the molecular formula C26H36ClF3N2O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
PubChem CID45262413
Molecular FormulaC26H36ClF3N2O2
Molecular Weight501.03 g/mol
Exact Mass500.24
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl
InChIInChI=1S/C26H35F3N2O2.ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29;/h2-4,12,19-20H,5-11,13-18H2,1H3;1H/t19-,20+,24?,25?;
InChIKeyABYMQSOIRBEMDH-ZHDDASLTSA-N
XLogP5.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (CID 45262413) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(C(F)(F)F)c4)CC1)(C3)C2.Cl.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The InChIKey is ABYMQSOIRBEMDH-ZHDDASLTSA-N. The full InChI is InChI=1S/C26H35F3N2O2.ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(32)33-10-9-30-5-7-31(8-6-30)22-4-2-3-21(12-22)26(27,28)29;/h2-4,12,19-20H,5-11,13-18H2,1H3;1H/t19-,20+,24?,25?;.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is sourced from PubChem (CID 45262413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).