1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine

C24H32F6N8O2 — CID 156566036

IUPAC1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
SMILESNc1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1
InChIInChI=1S/C12H15F3N4O2.C12H17F3N4/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;13-12(14,15)3-4-18-5-7-19(8-6-18)11-2-1-10(16)9-17-11/h1-2,9H,3-8H2;1-2,9H,3-8,16H2
InChIKeyQSVZXSLDYXQQFE-UHFFFAOYSA-N
MW578.56 g/mol
LogP3.80
Rot. Bonds7

About 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine

1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine (PubChem CID 156566036) has the molecular formula C24H32F6N8O2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
PubChem CID156566036
Molecular FormulaC24H32F6N8O2
Molecular Weight578.56 g/mol
Exact Mass578.26
IUPAC Name1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
SMILESNc1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1
InChIInChI=1S/C12H15F3N4O2.C12H17F3N4/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;13-12(14,15)3-4-18-5-7-19(8-6-18)11-2-1-10(16)9-17-11/h1-2,9H,3-8H2;1-2,9H,3-8,16H2
InChIKeyQSVZXSLDYXQQFE-UHFFFAOYSA-N
XLogP3.80
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The IUPAC name of 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine (CID 156566036) is 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine is Nc1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The InChIKey is QSVZXSLDYXQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2.C12H17F3N4/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;13-12(14,15)3-4-18-5-7-19(8-6-18)11-2-1-10(16)9-17-11/h1-2,9H,3-8H2;1-2,9H,3-8,16H2.
What are the key properties of 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine has a molecular weight of 578.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine is sourced from PubChem (CID 156566036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).