[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C36H44BrNO — CID 142175491

IUPAC[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(CC2CCC(C[C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C36H44BrNO/c1-26-8-7-9-27(2)34(26)35(39)38-22-20-36(3,21-23-38)25-29-14-12-28(13-15-29)24-33(30-10-5-4-6-11-30)31-16-18-32(37)19-17-31/h4-11,16-19,28-29,33H,12-15,20-25H2,1-3H3/t28?,29?,33-/m0/s1
InChIKeyORVIILIOKNVBAZ-XRVMXHCPSA-N
MW586.66 g/mol
LogP9.73
Rot. Bonds7

About [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 142175491) has the molecular formula C36H44BrNO and a molecular weight of 586.66 g/mol. Its IUPAC name is [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID142175491
Molecular FormulaC36H44BrNO
Molecular Weight586.66 g/mol
Exact Mass585.26
IUPAC Name[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(CC2CCC(C[C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C36H44BrNO/c1-26-8-7-9-27(2)34(26)35(39)38-22-20-36(3,21-23-38)25-29-14-12-28(13-15-29)24-33(30-10-5-4-6-11-30)31-16-18-32(37)19-17-31/h4-11,16-19,28-29,33H,12-15,20-25H2,1-3H3/t28?,29?,33-/m0/s1
InChIKeyORVIILIOKNVBAZ-XRVMXHCPSA-N
XLogP9.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 163669016
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
[4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 172988603
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 97142480
azetidin-1-yl-(2-bromo-6-methylphenyl)methanone
CID 130648617
[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
CID 68580565

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 142175491) is [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(CC2CCC(C[C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is ORVIILIOKNVBAZ-XRVMXHCPSA-N. The full InChI is InChI=1S/C36H44BrNO/c1-26-8-7-9-27(2)34(26)35(39)38-22-20-36(3,21-23-38)25-29-14-12-28(13-15-29)24-33(30-10-5-4-6-11-30)31-16-18-32(37)19-17-31/h4-11,16-19,28-29,33H,12-15,20-25H2,1-3H3/t28?,29?,33-/m0/s1.
What are the key properties of [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 586.66 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 142175491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).