3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C21H21BrClFN2O — CID 90847097

IUPAC3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Br
InChIInChI=1S/C21H21BrClFN2O/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyPGLYDOKLAQXLPO-HNNXBMFYSA-N
MW451.77 g/mol
LogP4.99
Rot. Bonds4

About 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 90847097) has the molecular formula C21H21BrClFN2O and a molecular weight of 451.77 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID90847097
Molecular FormulaC21H21BrClFN2O
Molecular Weight451.77 g/mol
Exact Mass450.05
IUPAC Name3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Br
InChIInChI=1S/C21H21BrClFN2O/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyPGLYDOKLAQXLPO-HNNXBMFYSA-N
XLogP4.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 10389231
3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 154065464
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 10326055
methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 10325095
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate
CID 174484321
tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 90813457

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 90847097) is 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is PGLYDOKLAQXLPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21BrClFN2O/c1-15-13-25(14-16-2-7-19(24)8-3-16)10-11-26(15)21(27)9-5-17-4-6-18(23)12-20(17)22/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 451.77 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).