N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

C47H40F4N8O5S — CID 159754867

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (PubChem CID 159754867) has the molecular formula C47H40F4N8O5S and a molecular weight of 904.95 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
• PubChem CID: 159754867
• Molecular Formula: C47H40F4N8O5S
• Molecular Weight: 904.95 g/mol
• Exact Mass: 904.28
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
• SMILES: Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCc2ccc(CCc3ccc(S(=O)(=O)CC(C)(O)C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)cc3)cc2)cc1
• InChI: InChI=1S/C47H40F4N8O5S/c1-46(62,45(61)57-34-16-13-31(22-52)37(21-34)47(49,50)51)25-65(63,64)35-17-9-28(10-18-35)4-3-27-5-7-29(8-6-27)23-53-33-14-11-30(12-15-33)42-41(44-55-26-56-59(44)2)43-40-36(39(60)24-54-43)19-32(48)20-38(40)58-42/h5-21,26,41-42,53,58,62H,3-4,23-25H2,1-2H3,(H,57,61)/t41-,42-,46?/m1/s1
• InChIKey: NECYXKACPSBBON-RFIMGWBHSA-N
• XLogP: 7.34
• TPSA: 191.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.95
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (CID 159754867) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCc2ccc(CCc3ccc(S(=O)(=O)CC(C)(O)C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)cc3)cc2)cc1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The InChIKey is NECYXKACPSBBON-RFIMGWBHSA-N. The full InChI is InChI=1S/C47H40F4N8O5S/c1-46(62,45(61)57-34-16-13-31(22-52)37(21-34)47(49,50)51)25-65(63,64)35-17-9-28(10-18-35)4-3-27-5-7-29(8-6-27)23-53-33-14-11-30(12-15-33)42-41(44-55-26-56-59(44)2)43-40-36(39(60)24-54-43)19-32(48)20-38(40)58-42/h5-21,26,41-42,53,58,62H,3-4,23-25H2,1-2H3,(H,57,61)/t41-,42-,46?/m1/s1.

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide has a molecular weight of 904.95 g/mol, XLogP of 7.34, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]methyl]phenyl]ethyl]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 159754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).