1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

C34H36F6N8O2 — CID 158464775

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17F3N4O2.C17H19F3N4/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;18-17(19,20)13-4-5-16(15(21)11-13)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2;1-6,11H,7-10,12,21H2
InChIKeyHFPSSMMKSMJZTH-UHFFFAOYSA-N
MW702.70 g/mol
LogP6.34
Rot. Bonds7

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 158464775) has the molecular formula C34H36F6N8O2 and a molecular weight of 702.70 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
PubChem CID158464775
Molecular FormulaC34H36F6N8O2
Molecular Weight702.70 g/mol
Exact Mass702.29
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17F3N4O2.C17H19F3N4/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;18-17(19,20)13-4-5-16(15(21)11-13)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2;1-6,11H,7-10,12,21H2
InChIKeyHFPSSMMKSMJZTH-UHFFFAOYSA-N
XLogP6.34
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (CID 158464775) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is HFPSSMMKSMJZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C17H19F3N4/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;18-17(19,20)13-4-5-16(15(21)11-13)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14/h1-6,11H,7-10,12H2;1-6,11H,7-10,12,21H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 702.70 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 158464775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).