N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C24H28F3N5O4S — CID 118262933

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 118262933) has the molecular formula C24H28F3N5O4S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• PubChem CID: 118262933
• Molecular Formula: C24H28F3N5O4S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• SMILES: C[C@H](c1cnc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Nc3cc(C(C)(C)C)on3)cc2C1
• InChI: InChI=1S/C24H28F3N5O4S/c1-15(18-11-28-22(29-12-18)35-14-24(25,26)27)32-8-7-16-5-6-19(9-17(16)13-32)37(33,34)31-21-10-20(36-30-21)23(2,3)4/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)/t15-/m1/s1
• InChIKey: ZTOGEYSHFLVJHT-OAHLLOKOSA-N
• XLogP: 4.62
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 118262933) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is C[C@H](c1cnc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Nc3cc(C(C)(C)C)on3)cc2C1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The InChIKey is ZTOGEYSHFLVJHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28F3N5O4S/c1-15(18-11-28-22(29-12-18)35-14-24(25,26)27)32-8-7-16-5-6-19(9-17(16)13-32)37(33,34)31-21-10-20(36-30-21)23(2,3)4/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)/t15-/m1/s1.

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 539.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 118262933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).