[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C20H20F3N5O5 — CID 29228566

IUPAC[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N5O5/c1-24(2)16-6-4-14(27(30)31)12-15(16)19(29)26-9-7-25(8-10-26)17-5-3-13(20(21,22)23)11-18(17)28(32)33/h3-6,11-12H,7-10H2,1-2H3
InChIKeySYMZKEHMJOXMKV-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.55
Rot. Bonds5

About [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 29228566) has the molecular formula C20H20F3N5O5 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID29228566
Molecular FormulaC20H20F3N5O5
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N5O5/c1-24(2)16-6-4-14(27(30)31)12-15(16)19(29)26-9-7-25(8-10-26)17-5-3-13(20(21,22)23)11-18(17)28(32)33/h3-6,11-12H,7-10H2,1-2H3
InChIKeySYMZKEHMJOXMKV-UHFFFAOYSA-N
XLogP3.55
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 29228566) is [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SYMZKEHMJOXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O5/c1-24(2)16-6-4-14(27(30)31)12-15(16)19(29)26-9-7-25(8-10-26)17-5-3-13(20(21,22)23)11-18(17)28(32)33/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 467.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 29228566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).