4-[[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]methylamino]-N-phenylbenzamide

C40H39F5N2O3 — CID 53344940

IUPAC4-[[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]methylamino]-N-phenylbenzamide
SMILESC[C@]12C[C@H](c3ccc(CNc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H39F5N2O3/c1-37-22-33(25-9-7-24(8-10-25)23-46-28-14-11-26(12-15-28)36(49)47-29-5-3-2-4-6-29)35-31-18-16-30(48)21-27(31)13-17-32(35)34(37)19-20-38(37,50)39(41,42)40(43,44)45/h2-12,14-15,21,32-34,46,50H,13,16-20,22-23H2,1H3,(H,47,49)/t32?,33-,34?,37+,38+/m1/s1
InChIKeyKOQLKPWRNWAQAL-BOPOSAEVSA-N
MW690.75 g/mol
LogP9.38
Rot. Bonds7

About 4-[[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]methylamino]-N-phenylbenzamide

4-[[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]methylamino]-N-phenylbenzamide (PubChem CID 53344940) has the molecular formula C40H39F5N2O3 and a molecular weight of 690.75 g/mol. Its IUPAC name is 4-[[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]methylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[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]methylamino]-N-phenylbenzamide
PubChem CID53344940
Molecular FormulaC40H39F5N2O3
Molecular Weight690.75 g/mol
Exact Mass690.29
IUPAC Name4-[[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]methylamino]-N-phenylbenzamide
SMILESC[C@]12C[C@H](c3ccc(CNc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H39F5N2O3/c1-37-22-33(25-9-7-24(8-10-25)23-46-28-14-11-26(12-15-28)36(49)47-29-5-3-2-4-6-29)35-31-18-16-30(48)21-27(31)13-17-32(35)34(37)19-20-38(37,50)39(41,42)40(43,44)45/h2-12,14-15,21,32-34,46,50H,13,16-20,22-23H2,1H3,(H,47,49)/t32?,33-,34?,37+,38+/m1/s1
InChIKeyKOQLKPWRNWAQAL-BOPOSAEVSA-N
XLogP9.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[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]methylamino]-N-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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]methylamino]-N-phenylbenzamide?
The IUPAC name of 4-[[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]methylamino]-N-phenylbenzamide (CID 53344940) is 4-[[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]methylamino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[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]methylamino]-N-phenylbenzamide?
The canonical SMILES for 4-[[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]methylamino]-N-phenylbenzamide is C[C@]12C[C@H](c3ccc(CNc4ccc(C(=O)Nc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[[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]methylamino]-N-phenylbenzamide?
The InChIKey is KOQLKPWRNWAQAL-BOPOSAEVSA-N. The full InChI is InChI=1S/C40H39F5N2O3/c1-37-22-33(25-9-7-24(8-10-25)23-46-28-14-11-26(12-15-28)36(49)47-29-5-3-2-4-6-29)35-31-18-16-30(48)21-27(31)13-17-32(35)34(37)19-20-38(37,50)39(41,42)40(43,44)45/h2-12,14-15,21,32-34,46,50H,13,16-20,22-23H2,1H3,(H,47,49)/t32?,33-,34?,37+,38+/m1/s1.
What are the key properties of 4-[[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]methylamino]-N-phenylbenzamide?
4-[[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]methylamino]-N-phenylbenzamide has a molecular weight of 690.75 g/mol, XLogP of 9.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]methylamino]-N-phenylbenzamide is sourced from PubChem (CID 53344940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).