[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone

C25H24BrFN2O — CID 46100754

IUPAC[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H24BrFN2O/c1-18-7-12-22(27)17-23(18)25(30)29-15-13-28(14-16-29)24(19-5-3-2-4-6-19)20-8-10-21(26)11-9-20/h2-12,17,24H,13-16H2,1H3
InChIKeyYDQZYKMETVJFOF-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.44
Rot. Bonds4

About [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone

[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 46100754) has the molecular formula C25H24BrFN2O and a molecular weight of 467.38 g/mol. Its IUPAC name is [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID46100754
Molecular FormulaC25H24BrFN2O
Molecular Weight467.38 g/mol
Exact Mass466.11
IUPAC Name[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H24BrFN2O/c1-18-7-12-22(27)17-23(18)25(30)29-15-13-28(14-16-29)24(19-5-3-2-4-6-19)20-8-10-21(26)11-9-20/h2-12,17,24H,13-16H2,1H3
InChIKeyYDQZYKMETVJFOF-UHFFFAOYSA-N
XLogP5.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dpi-221
CID 9891642
N-(1-(4-bromobenzyl)piperidin-4-yl)-2-naphthamide
CID 44431481
[4-[4-[1-(4-Bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511309
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
Piperazine, 1-(2-fluorobenzoyl)-4-diphenylacetyl-
CID 579768
(4-Bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methanone
CID 457671
(2-bromophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489817
[4-[4-[1-(4-Bromophenyl)ethyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511299
2''-Bromo-biphenyl-2-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 44409004
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
N,N-diethyl-4-[[4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 74332189
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone (CID 46100754) is [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is YDQZYKMETVJFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN2O/c1-18-7-12-22(27)17-23(18)25(30)29-15-13-28(14-16-29)24(19-5-3-2-4-6-19)20-8-10-21(26)11-9-20/h2-12,17,24H,13-16H2,1H3.
What are the key properties of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 467.38 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 46100754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).