4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride

C26H31Cl2F3N4O2S — CID 162351145

IUPAC4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
SMILESCCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OC1CCNCC1.Cl.Cl
InChIInChI=1S/C26H29F3N4O2S.2ClH/c1-4-16-13-19(7-8-22(16)35-20-9-11-31-12-10-20)33-24(36)32(23(34)25(33,2)3)18-6-5-17(15-30)21(14-18)26(27,28)29;;/h5-8,13-14,20,24,31,36H,4,9-12H2,1-3H3;2*1H
InChIKeyDZEZUMLPYVFNEL-UHFFFAOYSA-N
MW591.53 g/mol
LogP5.96
Rot. Bonds5

About 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride

4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride (PubChem CID 162351145) has the molecular formula C26H31Cl2F3N4O2S and a molecular weight of 591.53 g/mol. Its IUPAC name is 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
PubChem CID162351145
Molecular FormulaC26H31Cl2F3N4O2S
Molecular Weight591.53 g/mol
Exact Mass590.15
IUPAC Name4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
SMILESCCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OC1CCNCC1.Cl.Cl
InChIInChI=1S/C26H29F3N4O2S.2ClH/c1-4-16-13-19(7-8-22(16)35-20-9-11-31-12-10-20)33-24(36)32(23(34)25(33,2)3)18-6-5-17(15-30)21(14-18)26(27,28)29;;/h5-8,13-14,20,24,31,36H,4,9-12H2,1-3H3;2*1H
InChIKeyDZEZUMLPYVFNEL-UHFFFAOYSA-N
XLogP5.96
TPSA68.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
CID 162351067
4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74220652
5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162351098
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155091723
(2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
CID 154955944
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
4-[4,4-dimethyl-5-oxo-3-(2-piperidin-4-yloxypyrimidin-5-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134164360
6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide
CID 176903378
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163642921

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride?
The IUPAC name of 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride (CID 162351145) is 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride?
The canonical SMILES for 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride is CCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OC1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride?
The InChIKey is DZEZUMLPYVFNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S.2ClH/c1-4-16-13-19(7-8-22(16)35-20-9-11-31-12-10-20)33-24(36)32(23(34)25(33,2)3)18-6-5-17(15-30)21(14-18)26(27,28)29;;/h5-8,13-14,20,24,31,36H,4,9-12H2,1-3H3;2*1H.
What are the key properties of 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride?
4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride has a molecular weight of 591.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride is sourced from PubChem (CID 162351145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).