(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H19BrF3N3O4 — CID 21168863

IUPAC(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc2ccccc2c1Br
InChIInChI=1S/C23H19BrF3N3O4/c1-34-21-17(12-14-4-2-3-5-16(14)20(21)24)22(31)29-10-8-28(9-11-29)18-7-6-15(23(25,26)27)13-19(18)30(32)33/h2-7,12-13H,8-11H2,1H3
InChIKeyFNINZLUWRFQLEC-UHFFFAOYSA-N
MW538.32 g/mol
LogP5.50
Rot. Bonds4

About (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 21168863) has the molecular formula C23H19BrF3N3O4 and a molecular weight of 538.32 g/mol. Its IUPAC name is (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID21168863
Molecular FormulaC23H19BrF3N3O4
Molecular Weight538.32 g/mol
Exact Mass537.05
IUPAC Name(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc2ccccc2c1Br
InChIInChI=1S/C23H19BrF3N3O4/c1-34-21-17(12-14-4-2-3-5-16(14)20(21)24)22(31)29-10-8-28(9-11-29)18-7-6-15(23(25,26)27)13-19(18)30(32)33/h2-7,12-13H,8-11H2,1H3
InChIKeyFNINZLUWRFQLEC-UHFFFAOYSA-N
XLogP5.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 21168863) is (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc2ccccc2c1Br.
What is the InChIKey of (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is FNINZLUWRFQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O4/c1-34-21-17(12-14-4-2-3-5-16(14)20(21)24)22(31)29-10-8-28(9-11-29)18-7-6-15(23(25,26)27)13-19(18)30(32)33/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 538.32 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 21168863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).