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

C17H13ClF6N4O2 — CID 3255342

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H13ClF6N4O2/c18-12-7-11(17(22,23)24)9-25-15(12)27-5-3-26(4-6-27)13-2-1-10(16(19,20)21)8-14(13)28(29)30/h1-2,7-9H,3-6H2
InChIKeyFZDRPGIBMPULJF-UHFFFAOYSA-N
MW454.76 g/mol
LogP5.01
Rot. Bonds3

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 3255342) has the molecular formula C17H13ClF6N4O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID3255342
Molecular FormulaC17H13ClF6N4O2
Molecular Weight454.76 g/mol
Exact Mass454.06
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H13ClF6N4O2/c18-12-7-11(17(22,23)24)9-25-15(12)27-5-3-26(4-6-27)13-2-1-10(16(19,20)21)8-14(13)28(29)30/h1-2,7-9H,3-6H2
InChIKeyFZDRPGIBMPULJF-UHFFFAOYSA-N
XLogP5.01
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 55.01
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 3255342) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is FZDRPGIBMPULJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N4O2/c18-12-7-11(17(22,23)24)9-25-15(12)27-5-3-26(4-6-27)13-2-1-10(16(19,20)21)8-14(13)28(29)30/h1-2,7-9H,3-6H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 454.76 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3255342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).