[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

C24H23F3N4O2 — CID 11282485

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)nc1
InChIInChI=1S/C24H23F3N4O2/c1-17-2-9-22(29-15-17)30-10-12-31(13-11-30)23(32)33-21-7-3-18(4-8-21)14-20-6-5-19(16-28-20)24(25,26)27/h2-9,15-16H,10-14H2,1H3
InChIKeyYLWWAGFETRNXFC-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.72
Rot. Bonds4

About [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11282485) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11282485
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)nc1
InChIInChI=1S/C24H23F3N4O2/c1-17-2-9-22(29-15-17)30-10-12-31(13-11-30)23(32)33-21-7-3-18(4-8-21)14-20-6-5-19(16-28-20)24(25,26)27/h2-9,15-16H,10-14H2,1H3
InChIKeyYLWWAGFETRNXFC-UHFFFAOYSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)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-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 11282485) is [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccc(C(F)(F)F)cn4)cc3)CC2)nc1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is YLWWAGFETRNXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-17-2-9-22(29-15-17)30-10-12-31(13-11-30)23(32)33-21-7-3-18(4-8-21)14-20-6-5-19(16-28-20)24(25,26)27/h2-9,15-16H,10-14H2,1H3.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11282485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).