1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

C17H15ClF3N5O4 — CID 45278105

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C17H15ClF3N5O4/c18-15-2-1-11(9-22-15)10-23-3-5-24(6-4-23)16-13(25(27)28)7-12(17(19,20)21)8-14(16)26(29)30/h1-2,7-9H,3-6,10H2
InChIKeyAPIPLHFRLFJBNO-UHFFFAOYSA-N
MW445.79 g/mol
LogP3.89
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 45278105) has the molecular formula C17H15ClF3N5O4 and a molecular weight of 445.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID45278105
Molecular FormulaC17H15ClF3N5O4
Molecular Weight445.79 g/mol
Exact Mass445.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C17H15ClF3N5O4/c18-15-2-1-11(9-22-15)10-23-3-5-24(6-4-23)16-13(25(27)28)7-12(17(19,20)21)8-14(16)26(29)30/h1-2,7-9H,3-6,10H2
InChIKeyAPIPLHFRLFJBNO-UHFFFAOYSA-N
XLogP3.89
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (CID 45278105) is 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is APIPLHFRLFJBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O4/c18-15-2-1-11(9-22-15)10-23-3-5-24(6-4-23)16-13(25(27)28)7-12(17(19,20)21)8-14(16)26(29)30/h1-2,7-9H,3-6,10H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 445.79 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 45278105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).