2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid

C21H28F3N3O4 — CID 70190843

IUPAC2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid
SMILESO=C(O)CC1(OC(=O)C(F)(F)F)CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H28F3N3O4/c22-21(23,24)19(30)31-20(15-18(28)29)6-1-16(2-7-20)5-10-26-11-13-27(14-12-26)17-3-8-25-9-4-17/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,28,29)
InChIKeyUZOFHZRZIVSCIX-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.10
Rot. Bonds7

About 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid

2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid (PubChem CID 70190843) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid
PubChem CID70190843
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid
SMILESO=C(O)CC1(OC(=O)C(F)(F)F)CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H28F3N3O4/c22-21(23,24)19(30)31-20(15-18(28)29)6-1-16(2-7-20)5-10-26-11-13-27(14-12-26)17-3-8-25-9-4-17/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,28,29)
InChIKeyUZOFHZRZIVSCIX-UHFFFAOYSA-N
XLogP3.10
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid 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 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid (CID 70190843) is 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid is O=C(O)CC1(OC(=O)C(F)(F)F)CCC(CCN2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid?
The InChIKey is UZOFHZRZIVSCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c22-21(23,24)19(30)31-20(15-18(28)29)6-1-16(2-7-20)5-10-26-11-13-27(14-12-26)17-3-8-25-9-4-17/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,28,29).
What are the key properties of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid?
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid has a molecular weight of 443.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)oxycyclohexyl]acetic acid is sourced from PubChem (CID 70190843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).