3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide

C33H33F3N6O6S — CID 90713714

About 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide (PubChem CID 90713714) has the molecular formula C33H33F3N6O6S and a molecular weight of 698.72 g/mol. Its IUPAC name is 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide
• PubChem CID: 90713714
• Molecular Formula: C33H33F3N6O6S
• Molecular Weight: 698.72 g/mol
• Exact Mass: 698.21
• IUPAC Name: 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1
• InChI: InChI=1S/C33H33F3N6O6S/c1-21-31(22(2)48-38-21)49(44,45)39-25-7-11-30(37-18-25)47-27-10-6-24-16-29(40(3)28(24)17-27)32(43)42-14-12-41(13-15-42)19-23-4-8-26(9-5-23)46-20-33(34,35)36/h4-11,16-18,39H,12-15,19-20H2,1-3H3
• InChIKey: JIZBJPWKECCNOA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 132.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide?

The IUPAC name of 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide (CID 90713714) is 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide?

The canonical SMILES for 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1.

What is the InChIKey of 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide?

The InChIKey is JIZBJPWKECCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O6S/c1-21-31(22(2)48-38-21)49(44,45)39-25-7-11-30(37-18-25)47-27-10-6-24-16-29(40(3)28(24)17-27)32(43)42-14-12-41(13-15-42)19-23-4-8-26(9-5-23)46-20-33(34,35)36/h4-11,16-18,39H,12-15,19-20H2,1-3H3.

What are the key properties of 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide?

3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 698.72 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 90713714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).