(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H17BrF3N3O4 — CID 30699063

IUPAC(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H17BrF3N3O4/c1-30-13-3-4-15(20)14(11-13)18(27)25-8-6-24(7-9-25)16-5-2-12(19(21,22)23)10-17(16)26(28)29/h2-5,10-11H,6-9H2,1H3
InChIKeyTUBIQFWUWHNVFL-UHFFFAOYSA-N
MW488.26 g/mol
LogP4.35
Rot. Bonds4

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

(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 30699063) has the molecular formula C19H17BrF3N3O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID30699063
Molecular FormulaC19H17BrF3N3O4
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H17BrF3N3O4/c1-30-13-3-4-15(20)14(11-13)18(27)25-8-6-24(7-9-25)16-5-2-12(19(21,22)23)10-17(16)26(28)29/h2-5,10-11H,6-9H2,1H3
InChIKeyTUBIQFWUWHNVFL-UHFFFAOYSA-N
XLogP4.35
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 21168863
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
(3-bromo-4-ethoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 23100243
[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 29228566
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 30699063) is (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is TUBIQFWUWHNVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O4/c1-30-13-3-4-15(20)14(11-13)18(27)25-8-6-24(7-9-25)16-5-2-12(19(21,22)23)10-17(16)26(28)29/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 488.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30699063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).