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

C24H30Cl2F6N8O2 — CID 156565942

IUPAC1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
SMILESNc1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4O2.C12H16ClF3N4/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;13-10-7-9(17)8-18-11(10)20-5-3-19(4-6-20)2-1-12(14,15)16/h7-8H,1-6H2;7-8H,1-6,17H2
InChIKeyXLWZRDKCSNOBRL-UHFFFAOYSA-N
MW647.45 g/mol
LogP5.11
Rot. Bonds7

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

1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine (PubChem CID 156565942) has the molecular formula C24H30Cl2F6N8O2 and a molecular weight of 647.45 g/mol. Its IUPAC name is 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
PubChem CID156565942
Molecular FormulaC24H30Cl2F6N8O2
Molecular Weight647.45 g/mol
Exact Mass646.18
IUPAC Name1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
SMILESNc1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4O2.C12H16ClF3N4/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;13-10-7-9(17)8-18-11(10)20-5-3-19(4-6-20)2-1-12(14,15)16/h7-8H,1-6H2;7-8H,1-6,17H2
InChIKeyXLWZRDKCSNOBRL-UHFFFAOYSA-N
XLogP5.11
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.45
LogP ≤ 55.11
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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Related Compounds

(5-Chloro-pyridin-2-yl)-(3,5-dinitro-pyridin-2-yl)-amine
CID 3097917
N~1~-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N~2~-(3-nitro-2-pyridinyl)-1,2-ethanediamine
CID 3773884
6-chloro-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-nitropyridin-2-amine
CID 145993995
1-(3-Chlorophenyl)-4-(5-nitropyridin-2-yl)piperazine
CID 3426066
3-chloro-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)pyridin-2-amine
CID 137348794
5-(4-(5-Chloropyridin-2-yl)piperazin-1-yl)pyridin-2-amine
CID 60870212
2-Anilino-3-nitro-5-chloropyridine
CID 129796467
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 4325615
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazine
CID 57762142
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-nitro-2-pyridinyl)-2-methylpiperazine
CID 57762156
(2S,5R)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-nitro-2-pyridinyl)-2,5-dimethylpiperazine
CID 57762270
1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 66855508

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The IUPAC name of 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine (CID 156565942) is 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine.
What is the SMILES notation for 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The canonical SMILES for 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine is Nc1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
The InChIKey is XLWZRDKCSNOBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O2.C12H16ClF3N4/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;13-10-7-9(17)8-18-11(10)20-5-3-19(4-6-20)2-1-12(14,15)16/h7-8H,1-6H2;7-8H,1-6,17H2.
What are the key properties of 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine?
1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine has a molecular weight of 647.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine is sourced from PubChem (CID 156565942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).