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

C21H24F3N3O2 — CID 6736695

IUPAC4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)18-9-10-19(25-16-18)26-11-13-27(14-12-26)20(28)29-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyDDZVHMZQZHPPOP-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.38
Rot. Bonds6

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

4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6736695) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6736695
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)18-9-10-19(25-16-18)26-11-13-27(14-12-26)20(28)29-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyDDZVHMZQZHPPOP-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6736695) is 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCCCc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DDZVHMZQZHPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-21(23,24)18-9-10-19(25-16-18)26-11-13-27(14-12-26)20(28)29-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2.
What are the key properties of 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).