[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

C24H23F3N4O2 — CID 11775441

IUPAC[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h1-10,17H,11-16H2
InChIKeyPVUALFSEPORZQY-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.40
Rot. Bonds5

About [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 11775441) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID11775441
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h1-10,17H,11-16H2
InChIKeyPVUALFSEPORZQY-UHFFFAOYSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (CID 11775441) is [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1)N1CCN(Cc2ccncn2)CC1.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is PVUALFSEPORZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)20-5-1-18(2-6-20)15-19-3-7-22(8-4-19)33-23(32)31-13-11-30(12-14-31)16-21-9-10-28-17-29-21/h1-10,17H,11-16H2.
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 11775441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).