1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

C19H18ClF3N4O2 — CID 66855508

IUPAC1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18ClF3N4O2/c20-16-12-17(27(28)29)18(24-13-16)26-10-8-25(9-11-26)7-1-2-14-3-5-15(6-4-14)19(21,22)23/h1-6,12-13H,7-11H2/b2-1+
InChIKeyKMHOVOQSWOVAHQ-OWOJBTEDSA-N
MW426.83 g/mol
LogP4.50
Rot. Bonds5

About 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (PubChem CID 66855508) has the molecular formula C19H18ClF3N4O2 and a molecular weight of 426.83 g/mol. Its IUPAC name is 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
PubChem CID66855508
Molecular FormulaC19H18ClF3N4O2
Molecular Weight426.83 g/mol
Exact Mass426.11
IUPAC Name1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18ClF3N4O2/c20-16-12-17(27(28)29)18(24-13-16)26-10-8-25(9-11-26)7-1-2-14-3-5-15(6-4-14)19(21,22)23/h1-6,12-13H,7-11H2/b2-1+
InChIKeyKMHOVOQSWOVAHQ-OWOJBTEDSA-N
XLogP4.50
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The IUPAC name of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (CID 66855508) is 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.
What is the SMILES notation for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The canonical SMILES for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is O=[N+]([O-])c1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The InChIKey is KMHOVOQSWOVAHQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c20-16-12-17(27(28)29)18(24-13-16)26-10-8-25(9-11-26)7-1-2-14-3-5-15(6-4-14)19(21,22)23/h1-6,12-13H,7-11H2/b2-1+.
What are the key properties of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine has a molecular weight of 426.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is sourced from PubChem (CID 66855508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).