1-[[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]-3-(4-piperidin-1-ylphenyl)urea

C39H44F5N3O3 — CID 88994835

IUPAC1-[[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]-3-(4-piperidin-1-ylphenyl)urea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(N5CCCCC5)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/C39H44F5N3O3/c1-36-22-32(25-7-5-24(6-8-25)23-45-35(49)46-27-10-12-28(13-11-27)47-19-3-2-4-20-47)34-30-16-14-29(48)21-26(30)9-15-31(34)33(36)17-18-37(36,50)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,50H,2-4,9,14-20,22-23H2,1H3,(H2,45,46,49)/t31-,32+,33-,36-,37-/m0/s1
InChIKeyMXXWNNSPFXXVFV-MYOLODFCSA-N
MW697.79 g/mol
LogP8.83
Rot. Bonds6

About 1-[[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]-3-(4-piperidin-1-ylphenyl)urea

1-[[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]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 88994835) has the molecular formula C39H44F5N3O3 and a molecular weight of 697.79 g/mol. Its IUPAC name is 1-[[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]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[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]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID88994835
Molecular FormulaC39H44F5N3O3
Molecular Weight697.79 g/mol
Exact Mass697.33
IUPAC Name1-[[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]-3-(4-piperidin-1-ylphenyl)urea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(N5CCCCC5)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/C39H44F5N3O3/c1-36-22-32(25-7-5-24(6-8-25)23-45-35(49)46-27-10-12-28(13-11-27)47-19-3-2-4-20-47)34-30-16-14-29(48)21-26(30)9-15-31(34)33(36)17-18-37(36,50)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,50H,2-4,9,14-20,22-23H2,1H3,(H2,45,46,49)/t31-,32+,33-,36-,37-/m0/s1
InChIKeyMXXWNNSPFXXVFV-MYOLODFCSA-N
XLogP8.83
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[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]-3-(4-piperidin-1-ylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[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]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[[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]-3-(4-piperidin-1-ylphenyl)urea (CID 88994835) is 1-[[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]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[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]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[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]-3-(4-piperidin-1-ylphenyl)urea is C[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccc(N5CCCCC5)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-[(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]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is MXXWNNSPFXXVFV-MYOLODFCSA-N. The full InChI is InChI=1S/C39H44F5N3O3/c1-36-22-32(25-7-5-24(6-8-25)23-45-35(49)46-27-10-12-28(13-11-27)47-19-3-2-4-20-47)34-30-16-14-29(48)21-26(30)9-15-31(34)33(36)17-18-37(36,50)38(40,41)39(42,43)44/h5-8,10-13,21,31-33,50H,2-4,9,14-20,22-23H2,1H3,(H2,45,46,49)/t31-,32+,33-,36-,37-/m0/s1.
What are the key properties of 1-[[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]-3-(4-piperidin-1-ylphenyl)urea?
1-[[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]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 697.79 g/mol, XLogP of 8.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 88994835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).