3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide

C68H51F3N10O4 — CID 177408104

About 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide

3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide (PubChem CID 177408104) has the molecular formula C68H51F3N10O4 and a molecular weight of 1129.22 g/mol. Its IUPAC name is 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide
• PubChem CID: 177408104
• Molecular Formula: C68H51F3N10O4
• Molecular Weight: 1129.22 g/mol
• Exact Mass: 1128.40
• IUPAC Name: 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide
• SMILES: CC(=O)Nc1ccccc1-c1c2nc(c(-c3ccccc3NC(C)=O)c3ccc([nH]3)c(-c3ccccc3NC(=O)c3cccc(Cn4cncc4-c4ccc(C(F)(F)F)cc4)c3)c3nc(c(-c4ccccc4NC(C)=O)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C68H51F3N10O4/c1-39(82)73-50-19-8-4-15-46(50)63-54-27-29-56(76-54)64(47-16-5-9-20-51(47)74-40(2)83)58-31-33-60(78-58)66(61-34-32-59(79-61)65(57-30-28-55(63)77-57)48-17-6-10-21-52(48)75-41(3)84)49-18-7-11-22-53(49)80-67(85)44-14-12-13-42(35-44)37-81-38-72-36-62(81)43-23-25-45(26-24-43)68(69,70)71/h4-36,38,76,79H,37H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)(H,80,85)/b63-54-,63-55-,64-56-,64-58-,65-57-,65-59-,66-60-,66-61-
• InChIKey: WOXSMCHYXAQBGA-FJKFSHJUSA-N
• XLogP: 15.38
• TPSA: 191.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.22
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The IUPAC name of 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide (CID 177408104) is 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide.

What is the SMILES notation for 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The canonical SMILES for 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide is CC(=O)Nc1ccccc1-c1c2nc(c(-c3ccccc3NC(C)=O)c3ccc([nH]3)c(-c3ccccc3NC(=O)c3cccc(Cn4cncc4-c4ccc(C(F)(F)F)cc4)c3)c3nc(c(-c4ccccc4NC(C)=O)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The InChIKey is WOXSMCHYXAQBGA-FJKFSHJUSA-N. The full InChI is InChI=1S/C68H51F3N10O4/c1-39(82)73-50-19-8-4-15-46(50)63-54-27-29-56(76-54)64(47-16-5-9-20-51(47)74-40(2)83)58-31-33-60(78-58)66(61-34-32-59(79-61)65(57-30-28-55(63)77-57)48-17-6-10-21-52(48)75-41(3)84)49-18-7-11-22-53(49)80-67(85)44-14-12-13-42(35-44)37-81-38-72-36-62(81)43-23-25-45(26-24-43)68(69,70)71/h4-36,38,76,79H,37H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)(H,80,85)/b63-54-,63-55-,64-56-,64-58-,65-57-,65-59-,66-60-,66-61-.

What are the key properties of 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide has a molecular weight of 1129.22 g/mol, XLogP of 15.38, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-N-[2-[10,15,20-tris(2-acetamidophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide is sourced from PubChem (CID 177408104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).