2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide

C31H41F9N2O3S — CID 129013072

About 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide

2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide (PubChem CID 129013072) has the molecular formula C31H41F9N2O3S and a molecular weight of 692.73 g/mol. Its IUPAC name is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide
• PubChem CID: 129013072
• Molecular Formula: C31H41F9N2O3S
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.27
• IUPAC Name: 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide
• SMILES: CN(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(=O)N(C)[C@H]1CCC2C3CCc4cc(OCCCS)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C31H41F9N2O3S/c1-27-12-11-22-21-8-6-20(44-14-4-16-46)17-19(21)5-7-23(22)24(27)9-10-25(27)42(3)26(43)18-41(2)13-15-45-28(29(32,33)34,30(35,36)37)31(38,39)40/h6,8,17,22-25,46H,4-5,7,9-16,18H2,1-3H3/t22?,23?,24?,25-,27-/m0/s1
• InChIKey: DRIGMRUCWLTFNU-OKKIFYCISA-N
• XLogP: 7.44
• TPSA: 42.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide?

The IUPAC name of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide (CID 129013072) is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide.

What is the SMILES notation for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide?

The canonical SMILES for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide is CN(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(=O)N(C)[C@H]1CCC2C3CCc4cc(OCCCS)ccc4C3CC[C@@]21C.

What is the InChIKey of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide?

The InChIKey is DRIGMRUCWLTFNU-OKKIFYCISA-N. The full InChI is InChI=1S/C31H41F9N2O3S/c1-27-12-11-22-21-8-6-20(44-14-4-16-46)17-19(21)5-7-23(22)24(27)9-10-25(27)42(3)26(43)18-41(2)13-15-45-28(29(32,33)34,30(35,36)37)31(38,39)40/h6,8,17,22-25,46H,4-5,7,9-16,18H2,1-3H3/t22?,23?,24?,25-,27-/m0/s1.

What are the key properties of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide?

2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide has a molecular weight of 692.73 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methyl-N-[(13S,17S)-13-methyl-3-(3-sulfanylpropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetamide is sourced from PubChem (CID 129013072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).