4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid

C40H40F3N7O6S — CID 170164752

IUPAC4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cccc43)CC2)cc1.O=CO
InChIInChI=1S/C39H38F3N7O4S.CH2O2/c1-38(2)35(51)48(28-8-7-25(24-43)31(23-28)39(40,41)42)37(54)49(38)27-9-11-29(12-10-27)53-22-4-17-45-18-13-26(14-19-45)46-20-15-30-32(46)5-3-6-33(30)47-21-16-34(50)44-36(47)52;2-1-3/h3,5-12,15,20,23,26H,4,13-14,16-19,21-22H2,1-2H3,(H,44,50,52);1H,(H,2,3)
InChIKeyVBYVNVCMKPLTPO-UHFFFAOYSA-N
MW803.86 g/mol
LogP6.70
Rot. Bonds9

About 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid

4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid (PubChem CID 170164752) has the molecular formula C40H40F3N7O6S and a molecular weight of 803.86 g/mol. Its IUPAC name is 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid.

Molecular Properties

Compound Name4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid
PubChem CID170164752
Molecular FormulaC40H40F3N7O6S
Molecular Weight803.86 g/mol
Exact Mass803.27
IUPAC Name4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cccc43)CC2)cc1.O=CO
InChIInChI=1S/C39H38F3N7O4S.CH2O2/c1-38(2)35(51)48(28-8-7-25(24-43)31(23-28)39(40,41)42)37(54)49(38)27-9-11-29(12-10-27)53-22-4-17-45-18-13-26(14-19-45)46-20-15-30-32(46)5-3-6-33(30)47-21-16-34(50)44-36(47)52;2-1-3/h3,5-12,15,20,23,26H,4,13-14,16-19,21-22H2,1-2H3,(H,44,50,52);1H,(H,2,3)
InChIKeyVBYVNVCMKPLTPO-UHFFFAOYSA-N
XLogP6.70
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.86
LogP ≤ 56.70
H-Bond Donors ≤ 52
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 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid with MolForge

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Related Compounds

4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195586
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
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-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 177295906
2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-5-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]butoxy]pyridine-2-carboxamide
CID 169195532
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
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-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 157474445
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 167237959
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid?
The IUPAC name of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid (CID 170164752) is 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid.
What is the SMILES notation for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid?
The canonical SMILES for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cccc43)CC2)cc1.O=CO.
What is the InChIKey of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid?
The InChIKey is VBYVNVCMKPLTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7O4S.CH2O2/c1-38(2)35(51)48(28-8-7-25(24-43)31(23-28)39(40,41)42)37(54)49(38)27-9-11-29(12-10-27)53-22-4-17-45-18-13-26(14-19-45)46-20-15-30-32(46)5-3-6-33(30)47-21-16-34(50)44-36(47)52;2-1-3/h3,5-12,15,20,23,26H,4,13-14,16-19,21-22H2,1-2H3,(H,44,50,52);1H,(H,2,3).
What are the key properties of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid?
4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid has a molecular weight of 803.86 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid is sourced from PubChem (CID 170164752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).