4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide

C18H18F3N5O2 — CID 162664050

IUPAC4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-15-6-4-14(5-7-15)13-23-24-17(27)26-11-9-25(10-12-26)16-3-1-2-8-22-16/h1-8,13H,9-12H2,(H,24,27)/b23-13+
InChIKeyPAFWRCFXMCMCJZ-YDZHTSKRSA-N
MW393.37 g/mol
LogP2.85
Rot. Bonds4

About 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide

4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide (PubChem CID 162664050) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide
PubChem CID162664050
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-15-6-4-14(5-7-15)13-23-24-17(27)26-11-9-25(10-12-26)16-3-1-2-8-22-16/h1-8,13H,9-12H2,(H,24,27)/b23-13+
InChIKeyPAFWRCFXMCMCJZ-YDZHTSKRSA-N
XLogP2.85
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide?
The IUPAC name of 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide (CID 162664050) is 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide.
What is the SMILES notation for 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide?
The canonical SMILES for 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide is O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide?
The InChIKey is PAFWRCFXMCMCJZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)28-15-6-4-14(5-7-15)13-23-24-17(27)26-11-9-25(10-12-26)16-3-1-2-8-22-16/h1-8,13H,9-12H2,(H,24,27)/b23-13+.
What are the key properties of 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide?
4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazine-1-carboxamide is sourced from PubChem (CID 162664050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).