1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea

C36H36F6N2O3 — CID 50996145

About 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea

1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea (PubChem CID 50996145) has the molecular formula C36H36F6N2O3 and a molecular weight of 658.68 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea
• PubChem CID: 50996145
• Molecular Formula: C36H36F6N2O3
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.26
• IUPAC Name: 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea
• SMILES: C[C@]12C[C@H](c3ccc(/C=C/CNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C36H36F6N2O3/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-43-32(46)44-25-11-9-24(37)10-12-25)31-27-15-13-26(45)19-23(27)8-14-28(31)30(33)16-17-34(33,47)35(38,39)36(40,41)42/h2-7,9-12,19,28-30,47H,8,13-18,20H2,1H3,(H2,43,44,46)/b3-2+/t28?,29-,30?,33+,34+/m1/s1
• InChIKey: VVWCSDCDYAXLGV-BCDIMKBJSA-N
• XLogP: 8.49
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea (CID 50996145) is 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea is C[C@]12C[C@H](c3ccc(/C=C/CNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea?

The InChIKey is VVWCSDCDYAXLGV-BCDIMKBJSA-N. The full InChI is InChI=1S/C36H36F6N2O3/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-43-32(46)44-25-11-9-24(37)10-12-25)31-27-15-13-26(45)19-23(27)8-14-28(31)30(33)16-17-34(33,47)35(38,39)36(40,41)42/h2-7,9-12,19,28-30,47H,8,13-18,20H2,1H3,(H2,43,44,46)/b3-2+/t28?,29-,30?,33+,34+/m1/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea?

1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea has a molecular weight of 658.68 g/mol, XLogP of 8.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea is sourced from PubChem (CID 50996145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).