(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C23H28BrN3O — CID 92986000

IUPAC(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C23H28BrN3O/c1-18-6-2-3-10-22(18)26-14-12-25(13-15-26)21-9-5-11-27(17-21)23(28)19-7-4-8-20(24)16-19/h2-4,6-8,10,16,21H,5,9,11-15,17H2,1H3/t21-/m0/s1
InChIKeyOBURLRVQIODQMX-NRFANRHFSA-N
MW442.40 g/mol
LogP4.18
Rot. Bonds3

About (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 92986000) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID92986000
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C23H28BrN3O/c1-18-6-2-3-10-22(18)26-14-12-25(13-15-26)21-9-5-11-27(17-21)23(28)19-7-4-8-20(24)16-19/h2-4,6-8,10,16,21H,5,9,11-15,17H2,1H3/t21-/m0/s1
InChIKeyOBURLRVQIODQMX-NRFANRHFSA-N
XLogP4.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
cyclopenten-1-yl-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 26394595
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 42522862
1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone
CID 95714921
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
CID 74229736

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 92986000) is (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)CC1.
What is the InChIKey of (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is OBURLRVQIODQMX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-18-6-2-3-10-22(18)26-14-12-25(13-15-26)21-9-5-11-27(17-21)23(28)19-7-4-8-20(24)16-19/h2-4,6-8,10,16,21H,5,9,11-15,17H2,1H3/t21-/m0/s1.
What are the key properties of (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 442.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92986000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).