N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide

C42H39F7N8O4S2 — CID 154988218

About N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide

N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 154988218) has the molecular formula C42H39F7N8O4S2 and a molecular weight of 916.95 g/mol. Its IUPAC name is N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
• PubChem CID: 154988218
• Molecular Formula: C42H39F7N8O4S2
• Molecular Weight: 916.95 g/mol
• Exact Mass: 916.24
• IUPAC Name: N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
• SMILES: CC(=O)NC(Cc1ccc(C(C)(N)Cc2ccc(OC(F)(F)F)cc2-c2nnc(C(Cc3ccc(CN)cc3F)NC(C)=O)s2)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
• InChI: InChI=1S/C42H39F7N8O4S2/c1-22(58)52-34(38-56-54-36(62-38)27-5-4-6-30(17-27)60-41(44,45)46)16-24-8-12-29(13-9-24)40(3,51)20-28-11-14-31(61-42(47,48)49)19-32(28)37-55-57-39(63-37)35(53-23(2)59)18-26-10-7-25(21-50)15-33(26)43/h4-15,17,19,34-35H,16,18,20-21,50-51H2,1-3H3,(H,52,58)(H,53,59)
• InChIKey: IAXGDLYHFWZKOJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 180.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.95
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 154988218) is N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is CC(=O)NC(Cc1ccc(C(C)(N)Cc2ccc(OC(F)(F)F)cc2-c2nnc(C(Cc3ccc(CN)cc3F)NC(C)=O)s2)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1.

What is the InChIKey of N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?

The InChIKey is IAXGDLYHFWZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F7N8O4S2/c1-22(58)52-34(38-56-54-36(62-38)27-5-4-6-30(17-27)60-41(44,45)46)16-24-8-12-29(13-9-24)40(3,51)20-28-11-14-31(61-42(47,48)49)19-32(28)37-55-57-39(63-37)35(53-23(2)59)18-26-10-7-25(21-50)15-33(26)43/h4-15,17,19,34-35H,16,18,20-21,50-51H2,1-3H3,(H,52,58)(H,53,59).

What are the key properties of N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?

N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 916.95 g/mol, XLogP of 8.38, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 154988218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).