2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C31H30BrF6N3O6 — CID 58115779

About 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115779) has the molecular formula C31H30BrF6N3O6 and a molecular weight of 734.49 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58115779
• Molecular Formula: C31H30BrF6N3O6
• Molecular Weight: 734.49 g/mol
• Exact Mass: 733.12
• IUPAC Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C31H30BrF6N3O6/c1-45-15-20(16-46-2)41(28(42)22-6-4-19(32)11-25(22)33)26-7-5-21(12-23(26)29(43)44)47-27-24(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40/h4-7,10-13,20H,3,8-9,14-17H2,1-2H3,(H,43,44)
• InChIKey: ZUGCTIOBQAODJX-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.49
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115779) is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.

What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is ZUGCTIOBQAODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrF6N3O6/c1-45-15-20(16-46-2)41(28(42)22-6-4-19(32)11-25(22)33)26-7-5-21(12-23(26)29(43)44)47-27-24(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40/h4-7,10-13,20H,3,8-9,14-17H2,1-2H3,(H,43,44).

What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 734.49 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).