[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate

C22H20F3N3O2 — CID 46880023

IUPAC[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)17-6-9-19(10-7-17)30-21(29)28-13-11-27(12-14-28)15-18-8-5-16-3-1-2-4-20(16)26-18/h1-10H,11-15H2
InChIKeyRYJBTTJPHRSGMH-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.57
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 46880023) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID46880023
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)17-6-9-19(10-7-17)30-21(29)28-13-11-27(12-14-28)15-18-8-5-16-3-1-2-4-20(16)26-18/h1-10H,11-15H2
InChIKeyRYJBTTJPHRSGMH-UHFFFAOYSA-N
XLogP4.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate 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 [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate (CID 46880023) is [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3ccccc3n2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is RYJBTTJPHRSGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)17-6-9-19(10-7-17)30-21(29)28-13-11-27(12-14-28)15-18-8-5-16-3-1-2-4-20(16)26-18/h1-10H,11-15H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 46880023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).