2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid

C20H22BrFN2O2 — CID 68931684

IUPAC2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2ccc(F)cc2)c2cccc(Br)c2)CCN1CC(=O)O
InChIInChI=1S/C20H22BrFN2O2/c1-14-12-24(10-9-23(14)13-19(25)26)20(15-5-7-18(22)8-6-15)16-3-2-4-17(21)11-16/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,25,26)/t14-,20?/m1/s1
InChIKeyUGIBFMLFMVOLKX-QMRFKDRMSA-N
MW421.31 g/mol
LogP3.77
Rot. Bonds5

About 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid

2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid (PubChem CID 68931684) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
PubChem CID68931684
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2ccc(F)cc2)c2cccc(Br)c2)CCN1CC(=O)O
InChIInChI=1S/C20H22BrFN2O2/c1-14-12-24(10-9-23(14)13-19(25)26)20(15-5-7-18(22)8-6-15)16-3-2-4-17(21)11-16/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,25,26)/t14-,20?/m1/s1
InChIKeyUGIBFMLFMVOLKX-QMRFKDRMSA-N
XLogP3.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-4-[(2,4-difluorophenyl)-phenylmethyl]-2-methylpiperazin-1-yl]acetic acid
CID 68930449
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;rhodium
CID 161086526
2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68937255
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;2-[(2S)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;methane;bis(rhodium)
CID 161273691
2-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 19827122
(3R)-1-[(3-bromophenyl)-phenylmethyl]-3-methylpiperazine
CID 68931032
2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979780
2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-(4-fluorophenyl)-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]acetamide
CID 56802234
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid (CID 68931684) is 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid is C[C@@H]1CN(C(c2ccc(F)cc2)c2cccc(Br)c2)CCN1CC(=O)O.
What is the InChIKey of 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid?
The InChIKey is UGIBFMLFMVOLKX-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-14-12-24(10-9-23(14)13-19(25)26)20(15-5-7-18(22)8-6-15)16-3-2-4-17(21)11-16/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,25,26)/t14-,20?/m1/s1.
What are the key properties of 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid?
2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid has a molecular weight of 421.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 68931684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).