N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C28H28ClF5N2O4 — CID 134323502

About N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 134323502) has the molecular formula C28H28ClF5N2O4 and a molecular weight of 586.99 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 134323502
• Molecular Formula: C28H28ClF5N2O4
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.17
• IUPAC Name: N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(F)(c2cc(C(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C28H28ClF5N2O4/c1-26(2,3)18-13-21(16-5-7-20(30)19(29)11-16)36-24(14-18)27(31,28(32,33)34)15-35-25(38)17-6-8-22(40-10-9-37)23(12-17)39-4/h5-8,11-14,37H,9-10,15H2,1-4H3,(H,35,38)
• InChIKey: JDKMIUHVMAUQIP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.99
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 134323502) is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(F)(c2cc(C(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCCO.

What is the InChIKey of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The InChIKey is JDKMIUHVMAUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF5N2O4/c1-26(2,3)18-13-21(16-5-7-20(30)19(29)11-16)36-24(14-18)27(31,28(32,33)34)15-35-25(38)17-6-8-22(40-10-9-37)23(12-17)39-4/h5-8,11-14,37H,9-10,15H2,1-4H3,(H,35,38).

What are the key properties of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 586.99 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 134323502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).