pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate

C34H46F3N5O4S — CID 178006523

IUPACpentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate
SMILESCCCCCOC(=O)CN1CCN(CCOc2ccc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC)C[C@H]1C
InChIInChI=1S/C34H46F3N5O4S/c1-6-8-9-17-46-30(43)22-40-15-14-39(21-23(40)3)16-18-45-29-13-11-26(19-24(29)7-2)42-32(47)41(31(44)33(42,4)5)25-10-12-28(38)27(20-25)34(35,36)37/h10-13,19-20,23H,6-9,14-18,21-22,38H2,1-5H3/t23-/m1/s1
InChIKeyRGZYSXYGVUGCDL-HSZRJFAPSA-N
MW677.83 g/mol
LogP5.89
Rot. Bonds13

About pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate

pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate (PubChem CID 178006523) has the molecular formula C34H46F3N5O4S and a molecular weight of 677.83 g/mol. Its IUPAC name is pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate
PubChem CID178006523
Molecular FormulaC34H46F3N5O4S
Molecular Weight677.83 g/mol
Exact Mass677.32
IUPAC Namepentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate
SMILESCCCCCOC(=O)CN1CCN(CCOc2ccc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC)C[C@H]1C
InChIInChI=1S/C34H46F3N5O4S/c1-6-8-9-17-46-30(43)22-40-15-14-39(21-23(40)3)16-18-45-29-13-11-26(19-24(29)7-2)42-32(47)41(31(44)33(42,4)5)25-10-12-28(38)27(20-25)34(35,36)37/h10-13,19-20,23H,6-9,14-18,21-22,38H2,1-5H3/t23-/m1/s1
InChIKeyRGZYSXYGVUGCDL-HSZRJFAPSA-N
XLogP5.89
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate with MolForge

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Related Compounds

4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154945214
2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide
CID 154945064
2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride
CID 154945110
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide
CID 154945165
4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 154941438
4-[3-[3-ethyl-4-[2-(2-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 154945085
4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162018026
5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
CID 154941443
2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 169426622
4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146752523
4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 161274520
2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide
CID 176652372

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate?
The IUPAC name of pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate (CID 178006523) is pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate.
What is the SMILES notation for pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate?
The canonical SMILES for pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate is CCCCCOC(=O)CN1CCN(CCOc2ccc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC)C[C@H]1C.
What is the InChIKey of pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate?
The InChIKey is RGZYSXYGVUGCDL-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H46F3N5O4S/c1-6-8-9-17-46-30(43)22-40-15-14-39(21-23(40)3)16-18-45-29-13-11-26(19-24(29)7-2)42-32(47)41(31(44)33(42,4)5)25-10-12-28(38)27(20-25)34(35,36)37/h10-13,19-20,23H,6-9,14-18,21-22,38H2,1-5H3/t23-/m1/s1.
What are the key properties of pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate?
pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate has a molecular weight of 677.83 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 178006523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).