1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea

C34H34F6N2O3 — CID 88995015

IUPAC1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H34F6N2O3/c1-31-17-27(20-4-2-19(3-5-20)18-41-30(44)42-23-9-7-22(35)8-10-23)29-25-13-11-24(43)16-21(25)6-12-26(29)28(31)14-15-32(31,45)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,45H,6,11-15,17-18H2,1H3,(H2,41,42,44)/t26-,27+,28-,31-,32-/m0/s1
InChIKeyJSRVQUKTIITFLH-WFZWGZKUSA-N
MW632.65 g/mol
LogP7.98
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea

1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea (PubChem CID 88995015) has the molecular formula C34H34F6N2O3 and a molecular weight of 632.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea
PubChem CID88995015
Molecular FormulaC34H34F6N2O3
Molecular Weight632.65 g/mol
Exact Mass632.25
IUPAC Name1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H34F6N2O3/c1-31-17-27(20-4-2-19(3-5-20)18-41-30(44)42-23-9-7-22(35)8-10-23)29-25-13-11-24(43)16-21(25)6-12-26(29)28(31)14-15-32(31,45)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,45H,6,11-15,17-18H2,1H3,(H2,41,42,44)/t26-,27+,28-,31-,32-/m0/s1
InChIKeyJSRVQUKTIITFLH-WFZWGZKUSA-N
XLogP7.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea (CID 88995015) is 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea is C[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea?
The InChIKey is JSRVQUKTIITFLH-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H34F6N2O3/c1-31-17-27(20-4-2-19(3-5-20)18-41-30(44)42-23-9-7-22(35)8-10-23)29-25-13-11-24(43)16-21(25)6-12-26(29)28(31)14-15-32(31,45)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,45H,6,11-15,17-18H2,1H3,(H2,41,42,44)/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea?
1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea has a molecular weight of 632.65 g/mol, XLogP of 7.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[4-[(8S,11R,13S,14S,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]methyl]urea is sourced from PubChem (CID 88995015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).