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]-N-(3-morpholin-4-ylpropyl)benzamide

C34H41F5N2O4 — CID 53345153

IUPAC4-[(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]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCCN4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H41F5N2O4/c1-31-20-27(21-3-5-22(6-4-21)30(43)40-13-2-14-41-15-17-45-18-16-41)29-25-10-8-24(42)19-23(25)7-9-26(29)28(31)11-12-32(31,44)33(35,36)34(37,38)39/h3-6,19,26-28,44H,2,7-18,20H2,1H3,(H,40,43)/t26-,27+,28-,31-,32-/m0/s1
InChIKeySDWMIJPBYFDGNY-WFZWGZKUSA-N
MW636.70 g/mol
LogP5.97
Rot. Bonds7

About 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]-N-(3-morpholin-4-ylpropyl)benzamide

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]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 53345153) has the molecular formula C34H41F5N2O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is 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]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(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]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID53345153
Molecular FormulaC34H41F5N2O4
Molecular Weight636.70 g/mol
Exact Mass636.30
IUPAC Name4-[(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]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCCN4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H41F5N2O4/c1-31-20-27(21-3-5-22(6-4-21)30(43)40-13-2-14-41-15-17-45-18-16-41)29-25-10-8-24(42)19-23(25)7-9-26(29)28(31)11-12-32(31,44)33(35,36)34(37,38)39/h3-6,19,26-28,44H,2,7-18,20H2,1H3,(H,40,43)/t26-,27+,28-,31-,32-/m0/s1
InChIKeySDWMIJPBYFDGNY-WFZWGZKUSA-N
XLogP5.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]-N-(3-morpholin-4-ylpropyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
4-[(4-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 92682310
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 8884155
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
4-morpholin-4-yl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577349
4-N-tert-butyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045886
1-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307
4-[(3-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43905022

Frequently Asked Questions

What is the IUPAC name of 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]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 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]-N-(3-morpholin-4-ylpropyl)benzamide (CID 53345153) is 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]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 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]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 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]-N-(3-morpholin-4-ylpropyl)benzamide is C[C@]12C[C@H](c3ccc(C(=O)NCCCN4CCOCC4)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 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]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is SDWMIJPBYFDGNY-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H41F5N2O4/c1-31-20-27(21-3-5-22(6-4-21)30(43)40-13-2-14-41-15-17-45-18-16-41)29-25-10-8-24(42)19-23(25)7-9-26(29)28(31)11-12-32(31,44)33(35,36)34(37,38)39/h3-6,19,26-28,44H,2,7-18,20H2,1H3,(H,40,43)/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of 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]-N-(3-morpholin-4-ylpropyl)benzamide?
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]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 636.70 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 53345153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).