5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

C44H36F9N5O3S — CID 59625797

About 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 59625797) has the molecular formula C44H36F9N5O3S and a molecular weight of 885.85 g/mol. Its IUPAC name is 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
• PubChem CID: 59625797
• Molecular Formula: C44H36F9N5O3S
• Molecular Weight: 885.85 g/mol
• Exact Mass: 885.24
• IUPAC Name: 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
• SMILES: O=C(c1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)(Cc1cccc(C(F)(F)F)c1)C(=O)N2Cc1cccc(C(F)(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C44H36F9N5O3S/c45-42(46,47)31-7-1-4-27(18-31)22-41(23-28-5-2-8-32(19-28)43(48,49)50)35-21-30(10-11-36(35)58(40(41)61)24-29-6-3-9-33(20-29)44(51,52)53)38(59)57-25-34(26-57)55-13-15-56(16-14-55)39(60)37-54-12-17-62-37/h1-12,17-21,34H,13-16,22-26H2
• InChIKey: XANQTVCTETVNFI-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 77.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?

The IUPAC name of 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 59625797) is 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

What is the SMILES notation for 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?

The canonical SMILES for 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is O=C(c1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)(Cc1cccc(C(F)(F)F)c1)C(=O)N2Cc1cccc(C(F)(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?

The InChIKey is XANQTVCTETVNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F9N5O3S/c45-42(46,47)31-7-1-4-27(18-31)22-41(23-28-5-2-8-32(19-28)43(48,49)50)35-21-30(10-11-36(35)58(40(41)61)24-29-6-3-9-33(20-29)44(51,52)53)38(59)57-25-34(26-57)55-13-15-56(16-14-55)39(60)37-54-12-17-62-37/h1-12,17-21,34H,13-16,22-26H2.

What are the key properties of 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?

5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 885.85 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 59625797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).