1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine

C16H15F3N4O2 — CID 133352206

IUPAC1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-5-6-20-15(11-12)22-9-7-21(8-10-22)13-1-3-14(4-2-13)23(24)25/h1-6,11H,7-10H2
InChIKeyGXZSSZMPRKQVRD-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.34
Rot. Bonds3

About 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine

1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 133352206) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID133352206
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-5-6-20-15(11-12)22-9-7-21(8-10-22)13-1-3-14(4-2-13)23(24)25/h1-6,11H,7-10H2
InChIKeyGXZSSZMPRKQVRD-UHFFFAOYSA-N
XLogP3.34
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352179
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 26199826
1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133453652
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 163650387
2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 80669144

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 133352206) is 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is GXZSSZMPRKQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)12-5-6-20-15(11-12)22-9-7-21(8-10-22)13-1-3-14(4-2-13)23(24)25/h1-6,11H,7-10H2.
What are the key properties of 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 352.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 133352206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).