[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate

C25H24F3N5O3 — CID 102463599

IUPAC[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1ncc(CN2CCN(C(=O)Oc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H24F3N5O3/c1-18-30-15-21(33(18)16-20-8-6-19(14-29)7-9-20)17-31-10-12-32(13-11-31)24(34)35-22-4-2-3-5-23(22)36-25(26,27)28/h2-9,15H,10-13,16-17H2,1H3
InChIKeyDVVAGKKKCFKVAO-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.33
Rot. Bonds6

About [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate

[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 102463599) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID102463599
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1ncc(CN2CCN(C(=O)Oc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H24F3N5O3/c1-18-30-15-21(33(18)16-20-8-6-19(14-29)7-9-20)17-31-10-12-32(13-11-31)24(34)35-22-4-2-3-5-23(22)36-25(26,27)28/h2-9,15H,10-13,16-17H2,1H3
InChIKeyDVVAGKKKCFKVAO-UHFFFAOYSA-N
XLogP4.33
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate (CID 102463599) is [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate is Cc1ncc(CN2CCN(C(=O)Oc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1.
What is the InChIKey of [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is DVVAGKKKCFKVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-18-30-15-21(33(18)16-20-8-6-19(14-29)7-9-20)17-31-10-12-32(13-11-31)24(34)35-22-4-2-3-5-23(22)36-25(26,27)28/h2-9,15H,10-13,16-17H2,1H3.
What are the key properties of [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate?
[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 102463599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).