N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide

C37H39F3N4O7S — CID 167077584

IUPACN-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCO[C@@H]2Cc3ccccc3[C@@H]2NC=O)cc1
InChIInChI=1S/C37H39F3N4O7S/c1-36(2)34(46)43(28-8-7-26(23-41)31(22-28)37(38,39)40)35(52)44(36)27-9-11-29(12-10-27)50-19-17-48-15-13-47-14-16-49-18-20-51-32-21-25-5-3-4-6-30(25)33(32)42-24-45/h3-12,22,24,32-33H,13-21H2,1-2H3,(H,42,45)/t32-,33+/m1/s1
InChIKeyFZDHZEGKUMUKMH-SAIUNTKASA-N
MW740.80 g/mol
LogP5.35
Rot. Bonds18

About N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide

N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide (PubChem CID 167077584) has the molecular formula C37H39F3N4O7S and a molecular weight of 740.80 g/mol. Its IUPAC name is N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide
PubChem CID167077584
Molecular FormulaC37H39F3N4O7S
Molecular Weight740.80 g/mol
Exact Mass740.25
IUPAC NameN-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCO[C@@H]2Cc3ccccc3[C@@H]2NC=O)cc1
InChIInChI=1S/C37H39F3N4O7S/c1-36(2)34(46)43(28-8-7-26(23-41)31(22-28)37(38,39)40)35(52)44(36)27-9-11-29(12-10-27)50-19-17-48-15-13-47-14-16-49-18-20-51-32-21-25-5-3-4-6-30(25)33(32)42-24-45/h3-12,22,24,32-33H,13-21H2,1-2H3,(H,42,45)/t32-,33+/m1/s1
InChIKeyFZDHZEGKUMUKMH-SAIUNTKASA-N
XLogP5.35
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.80
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide with MolForge

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Related Compounds

4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
2-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetic acid
CID 122423208
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-[4-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118435238
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653
4-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221110
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid
CID 145127188
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide?
The IUPAC name of N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide (CID 167077584) is N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide.
What is the SMILES notation for N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide?
The canonical SMILES for N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCO[C@@H]2Cc3ccccc3[C@@H]2NC=O)cc1.
What is the InChIKey of N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide?
The InChIKey is FZDHZEGKUMUKMH-SAIUNTKASA-N. The full InChI is InChI=1S/C37H39F3N4O7S/c1-36(2)34(46)43(28-8-7-26(23-41)31(22-28)37(38,39)40)35(52)44(36)27-9-11-29(12-10-27)50-19-17-48-15-13-47-14-16-49-18-20-51-32-21-25-5-3-4-6-30(25)33(32)42-24-45/h3-12,22,24,32-33H,13-21H2,1-2H3,(H,42,45)/t32-,33+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide?
N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide has a molecular weight of 740.80 g/mol, XLogP of 5.35, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]formamide is sourced from PubChem (CID 167077584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).