1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

C20H22F3N3O4 — CID 54378771

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1cc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22F3N3O4/c1-29-18-11-16(17(26(27)28)12-19(18)30-2)25-8-6-24(7-9-25)13-14-4-3-5-15(10-14)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyUYLAGPAJZPZNPO-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.95
Rot. Bonds6

About 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 54378771) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID54378771
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1cc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22F3N3O4/c1-29-18-11-16(17(26(27)28)12-19(18)30-2)25-8-6-24(7-9-25)13-14-4-3-5-15(10-14)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyUYLAGPAJZPZNPO-UHFFFAOYSA-N
XLogP3.95
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 46043451
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55354308
2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 55354309
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 54378771) is 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is COc1cc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is UYLAGPAJZPZNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-29-18-11-16(17(26(27)28)12-19(18)30-2)25-8-6-24(7-9-25)13-14-4-3-5-15(10-14)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 425.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 54378771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).