N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C25H28ClF3N4O4S — CID 123405658

About N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 123405658) has the molecular formula C25H28ClF3N4O4S and a molecular weight of 573.04 g/mol. Its IUPAC name is N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• PubChem CID: 123405658
• Molecular Formula: C25H28ClF3N4O4S
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• SMILES: CC(c1ccc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Nc3noc(C(C)(C)C)c3Cl)cc2C1
• InChI: InChI=1S/C25H28ClF3N4O4S/c1-15(17-6-8-20(30-12-17)36-14-25(27,28)29)33-10-9-16-5-7-19(11-18(16)13-33)38(34,35)32-23-21(26)22(37-31-23)24(2,3)4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,31,32)
• InChIKey: YPQNCEIGOXDXPG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The IUPAC name of N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 123405658) is N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

What is the SMILES notation for N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The canonical SMILES for N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(c1ccc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Nc3noc(C(C)(C)C)c3Cl)cc2C1.

What is the InChIKey of N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The InChIKey is YPQNCEIGOXDXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O4S/c1-15(17-6-8-20(30-12-17)36-14-25(27,28)29)33-10-9-16-5-7-19(11-18(16)13-33)38(34,35)32-23-21(26)22(37-31-23)24(2,3)4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,31,32).

What are the key properties of N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 573.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 123405658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).