4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C34H35F3N6O4 — CID 158898149

IUPAC4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(O)N1CCN(c2ccccn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H22F3N3O2.C10H13N3O2/c25-24(26,27)20-8-4-18(5-9-20)17-19-6-10-21(11-7-19)32-23(31)30-15-13-29(14-16-30)22-3-1-2-12-28-22;14-10(15)13-7-5-12(6-8-13)9-3-1-2-4-11-9/h1-12H,13-17H2;1-4H,5-8H2,(H,14,15)
InChIKeyJFCCPKGNADVCBA-UHFFFAOYSA-N
MW648.69 g/mol
LogP5.89
Rot. Bonds5

About 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 158898149) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID158898149
Molecular FormulaC34H35F3N6O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(O)N1CCN(c2ccccn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H22F3N3O2.C10H13N3O2/c25-24(26,27)20-8-4-18(5-9-20)17-19-6-10-21(11-7-19)32-23(31)30-15-13-29(14-16-30)22-3-1-2-12-28-22;14-10(15)13-7-5-12(6-8-13)9-3-1-2-4-11-9/h1-12H,13-17H2;1-4H,5-8H2,(H,14,15)
InChIKeyJFCCPKGNADVCBA-UHFFFAOYSA-N
XLogP5.89
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-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-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 158898149) is 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is O=C(O)N1CCN(c2ccccn2)CC1.O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is JFCCPKGNADVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2.C10H13N3O2/c25-24(26,27)20-8-4-18(5-9-20)17-19-6-10-21(11-7-19)32-23(31)30-15-13-29(14-16-30)22-3-1-2-12-28-22;14-10(15)13-7-5-12(6-8-13)9-3-1-2-4-11-9/h1-12H,13-17H2;1-4H,5-8H2,(H,14,15).
What are the key properties of 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 648.69 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-ylpiperazine-1-carboxylic acid;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 158898149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).