N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

C28H22F4N2O3S — CID 154031718

About N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 154031718) has the molecular formula C28H22F4N2O3S and a molecular weight of 542.55 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

• Compound Name: N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
• PubChem CID: 154031718
• Molecular Formula: C28H22F4N2O3S
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1
• InChI: InChI=1S/C28H22F4N2O3S/c1-37-20-9-5-17(6-10-20)25-16-19(28(30,31)32)8-13-24(25)23-12-7-18-15-21(11-14-22(18)23)38(35,36)34-27-4-2-3-26(29)33-27/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,33,34)
• InChIKey: LQRAMOCIHBKHMF-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The IUPAC name of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (CID 154031718) is N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The canonical SMILES for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is COc1ccc(-c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1.

What is the InChIKey of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The InChIKey is LQRAMOCIHBKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O3S/c1-37-20-9-5-17(6-10-20)25-16-19(28(30,31)32)8-13-24(25)23-12-7-18-15-21(11-14-22(18)23)38(35,36)34-27-4-2-3-26(29)33-27/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,33,34).

What are the key properties of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 542.55 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 154031718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).