1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C33H32BrFN2O2 — CID 177313728

IUPAC1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H32BrFN2O2/c1-39-32-17-15-28(34)23-27(32)14-16-29-30(35)8-5-9-31(29)36-18-20-37(21-19-36)33(38)22-24-10-12-26(13-11-24)25-6-3-2-4-7-25/h2-13,15,17,23H,14,16,18-22H2,1H3
InChIKeyJRNGGNBRZMYZTM-UHFFFAOYSA-N
MW587.53 g/mol
LogP6.94
Rot. Bonds8

About 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 177313728) has the molecular formula C33H32BrFN2O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID177313728
Molecular FormulaC33H32BrFN2O2
Molecular Weight587.53 g/mol
Exact Mass586.16
IUPAC Name1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H32BrFN2O2/c1-39-32-17-15-28(34)23-27(32)14-16-29-30(35)8-5-9-31(29)36-18-20-37(21-19-36)33(38)22-24-10-12-26(13-11-24)25-6-3-2-4-7-25/h2-13,15,17,23H,14,16,18-22H2,1H3
InChIKeyJRNGGNBRZMYZTM-UHFFFAOYSA-N
XLogP6.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 26598791
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
CID 46422555
1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110818906
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177313747
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 177313728) is 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is COc1ccc(Br)cc1CCc1c(F)cccc1N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is JRNGGNBRZMYZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrFN2O2/c1-39-32-17-15-28(34)23-27(32)14-16-29-30(35)8-5-9-31(29)36-18-20-37(21-19-36)33(38)22-24-10-12-26(13-11-24)25-6-3-2-4-7-25/h2-13,15,17,23H,14,16,18-22H2,1H3.
What are the key properties of 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 587.53 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 177313728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).