2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide

C21H24BrF3N3O2- — CID 154409800

IUPAC2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide
SMILESCOc1ccc(Br)c(CN2CCN(CC[N-]c3ccccc3OC(F)(F)F)CC2)c1
InChIInChI=1S/C21H24BrF3N3O2/c1-29-17-6-7-18(22)16(14-17)15-28-12-10-27(11-13-28)9-8-26-19-4-2-3-5-20(19)30-21(23,24)25/h2-7,14H,8-13,15H2,1H3/q-1
InChIKeyYJNXISSVHOPLDC-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.18
Rot. Bonds8

About 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide

2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide (PubChem CID 154409800) has the molecular formula C21H24BrF3N3O2- and a molecular weight of 487.34 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide
PubChem CID154409800
Molecular FormulaC21H24BrF3N3O2-
Molecular Weight487.34 g/mol
Exact Mass486.10
IUPAC Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide
SMILESCOc1ccc(Br)c(CN2CCN(CC[N-]c3ccccc3OC(F)(F)F)CC2)c1
InChIInChI=1S/C21H24BrF3N3O2/c1-29-17-6-7-18(22)16(14-17)15-28-12-10-27(11-13-28)9-8-26-19-4-2-3-5-20(19)30-21(23,24)25/h2-7,14H,8-13,15H2,1H3/q-1
InChIKeyYJNXISSVHOPLDC-UHFFFAOYSA-N
XLogP5.18
TPSA39.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide?
The IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide (CID 154409800) is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide.
What is the SMILES notation for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide?
The canonical SMILES for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide is COc1ccc(Br)c(CN2CCN(CC[N-]c3ccccc3OC(F)(F)F)CC2)c1.
What is the InChIKey of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide?
The InChIKey is YJNXISSVHOPLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N3O2/c1-29-17-6-7-18(22)16(14-17)15-28-12-10-27(11-13-28)9-8-26-19-4-2-3-5-20(19)30-21(23,24)25/h2-7,14H,8-13,15H2,1H3/q-1.
What are the key properties of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide?
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide has a molecular weight of 487.34 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide is sourced from PubChem (CID 154409800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).