[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate

C53H66BrF6N7O5S2 — CID 169082345

IUPAC[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate
SMILESCc1c(N2C(=O)C(C)(C)N(C3CCC(CCCBr)CC3)C2=S)ccc(C(=O)OC(=O)CN2[C@H](C)CN(CCCC3CCC(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)CC3)C[C@@H]2C)c1C(F)(F)F
InChIInChI=1S/C53H66BrF6N7O5S2/c1-31-28-62(25-9-11-35-14-19-37(20-15-35)66-48(73)64(46(70)50(66,4)5)39-21-16-36(27-61)41(26-39)52(55,56)57)29-32(2)63(31)30-43(68)72-45(69)40-22-23-42(33(3)44(40)53(58,59)60)65-47(71)51(6,7)67(49(65)74)38-17-12-34(13-18-38)10-8-24-54/h16,21-23,26,31-32,34-35,37-38H,8-15,17-20,24-25,28-30H2,1-7H3/t31-,32+,34?,35?,37?,38?
InChIKeyQNUYKEAUVKIIRW-HJGCGQOTSA-N
MW1139.18 g/mol
LogP11.18
Rot. Bonds14

About [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate

[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate (PubChem CID 169082345) has the molecular formula C53H66BrF6N7O5S2 and a molecular weight of 1139.18 g/mol. Its IUPAC name is [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate
PubChem CID169082345
Molecular FormulaC53H66BrF6N7O5S2
Molecular Weight1139.18 g/mol
Exact Mass1137.37
IUPAC Name[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate
SMILESCc1c(N2C(=O)C(C)(C)N(C3CCC(CCCBr)CC3)C2=S)ccc(C(=O)OC(=O)CN2[C@H](C)CN(CCCC3CCC(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)CC3)C[C@@H]2C)c1C(F)(F)F
InChIInChI=1S/C53H66BrF6N7O5S2/c1-31-28-62(25-9-11-35-14-19-37(20-15-35)66-48(73)64(46(70)50(66,4)5)39-21-16-36(27-61)41(26-39)52(55,56)57)29-32(2)63(31)30-43(68)72-45(69)40-22-23-42(33(3)44(40)53(58,59)60)65-47(71)51(6,7)67(49(65)74)38-17-12-34(13-18-38)10-8-24-54/h16,21-23,26,31-32,34-35,37-38H,8-15,17-20,24-25,28-30H2,1-7H3/t31-,32+,34?,35?,37?,38?
InChIKeyQNUYKEAUVKIIRW-HJGCGQOTSA-N
XLogP11.18
TPSA120.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.18
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 162510318
2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
CID 162510263
benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate
CID 162529764
2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide
CID 166553624
2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide
CID 166552835
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid
CID 162425994
2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide
CID 167275830
methyl 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetate
CID 162510296
4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 20761891
4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87999922
4-[3-[7-[(2S,6R)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87999160
4-[3-[5-(4-acetyl-2,6-dimethylpiperazin-1-yl)pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562705

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate (CID 169082345) is [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate is Cc1c(N2C(=O)C(C)(C)N(C3CCC(CCCBr)CC3)C2=S)ccc(C(=O)OC(=O)CN2[C@H](C)CN(CCCC3CCC(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)CC3)C[C@@H]2C)c1C(F)(F)F.
What is the InChIKey of [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate?
The InChIKey is QNUYKEAUVKIIRW-HJGCGQOTSA-N. The full InChI is InChI=1S/C53H66BrF6N7O5S2/c1-31-28-62(25-9-11-35-14-19-37(20-15-35)66-48(73)64(46(70)50(66,4)5)39-21-16-36(27-61)41(26-39)52(55,56)57)29-32(2)63(31)30-43(68)72-45(69)40-22-23-42(33(3)44(40)53(58,59)60)65-47(71)51(6,7)67(49(65)74)38-17-12-34(13-18-38)10-8-24-54/h16,21-23,26,31-32,34-35,37-38H,8-15,17-20,24-25,28-30H2,1-7H3/t31-,32+,34?,35?,37?,38?.
What are the key properties of [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate?
[2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate has a molecular weight of 1139.18 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]acetyl] 4-[3-[4-(3-bromopropyl)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 169082345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).