N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine

C42H30ClF8N7O2S — CID 159313633

About N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine

N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 159313633) has the molecular formula C42H30ClF8N7O2S and a molecular weight of 884.25 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
• PubChem CID: 159313633
• Molecular Formula: C42H30ClF8N7O2S
• Molecular Weight: 884.25 g/mol
• Exact Mass: 883.17
• IUPAC Name: N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3)ccn2)c1.Fc1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)cc1
• InChI: InChI=1S/C26H22F4N4O2S.C16H8ClF4N3/c1-25(2,3)34-37(35,36)20-6-4-5-17(13-20)21-14-18(11-12-31-21)24-32-22(15-23(33-24)26(28,29)30)16-7-9-19(27)10-8-16;17-14-7-10(5-6-22-14)15-23-12(8-13(24-15)16(19,20)21)9-1-3-11(18)4-2-9/h4-15,34H,1-3H3;1-8H
• InChIKey: LCVYMPDIVWMEHH-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 123.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.25
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine?

The IUPAC name of N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine (CID 159313633) is N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine.

What is the SMILES notation for N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine?

The canonical SMILES for N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine is CC(C)(C)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3)ccn2)c1.Fc1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)cc1.

What is the InChIKey of N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine?

The InChIKey is LCVYMPDIVWMEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2S.C16H8ClF4N3/c1-25(2,3)34-37(35,36)20-6-4-5-17(13-20)21-14-18(11-12-31-21)24-32-22(15-23(33-24)26(28,29)30)16-7-9-19(27)10-8-16;17-14-7-10(5-6-22-14)15-23-12(8-13(24-15)16(19,20)21)9-1-3-11(18)4-2-9/h4-15,34H,1-3H3;1-8H.

What are the key properties of N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine?

N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 884.25 g/mol, XLogP of 11.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159313633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).