2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide

C41H50F3N3O4 — CID 153291403

IUPAC2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
SMILESC[C@]12CCC(F)(F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCOCC(=O)NCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC[C@@H]12
InChIInChI=1S/C41H50F3N3O4/c1-39-14-15-41(43,44)21-26(39)7-8-28-31-9-10-34(40(31,2)13-11-32(28)39)51-18-17-50-23-35(48)46-22-24-3-5-25(6-4-24)37-29-12-16-45-38(49)30-19-27(42)20-33(47-37)36(29)30/h3-6,19-20,26,28,31-32,34,47H,7-18,21-23H2,1-2H3,(H,45,49)(H,46,48)/t26-,28-,31-,32-,34-,39-,40-/m0/s1
InChIKeyVICKCUNIMAYDET-KICRUVDNSA-N
MW705.86 g/mol
LogP7.96
Rot. Bonds9

About 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide

2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide (PubChem CID 153291403) has the molecular formula C41H50F3N3O4 and a molecular weight of 705.86 g/mol. Its IUPAC name is 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
PubChem CID153291403
Molecular FormulaC41H50F3N3O4
Molecular Weight705.86 g/mol
Exact Mass705.38
IUPAC Name2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
SMILESC[C@]12CCC(F)(F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCOCC(=O)NCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC[C@@H]12
InChIInChI=1S/C41H50F3N3O4/c1-39-14-15-41(43,44)21-26(39)7-8-28-31-9-10-34(40(31,2)13-11-32(28)39)51-18-17-50-23-35(48)46-22-24-3-5-25(6-4-24)37-29-12-16-45-38(49)30-19-27(42)20-33(47-37)36(29)30/h3-6,19-20,26,28,31-32,34,47H,7-18,21-23H2,1-2H3,(H,45,49)(H,46,48)/t26-,28-,31-,32-,34-,39-,40-/m0/s1
InChIKeyVICKCUNIMAYDET-KICRUVDNSA-N
XLogP7.96
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide (CID 153291403) is 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide is C[C@]12CCC(F)(F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCOCC(=O)NCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC[C@@H]12.
What is the InChIKey of 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The InChIKey is VICKCUNIMAYDET-KICRUVDNSA-N. The full InChI is InChI=1S/C41H50F3N3O4/c1-39-14-15-41(43,44)21-26(39)7-8-28-31-9-10-34(40(31,2)13-11-32(28)39)51-18-17-50-23-35(48)46-22-24-3-5-25(6-4-24)37-29-12-16-45-38(49)30-19-27(42)20-33(47-37)36(29)30/h3-6,19-20,26,28,31-32,34,47H,7-18,21-23H2,1-2H3,(H,45,49)(H,46,48)/t26-,28-,31-,32-,34-,39-,40-/m0/s1.
What are the key properties of 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide has a molecular weight of 705.86 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 153291403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).