2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C32H37F4N5O6 — CID 58115686

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115686) has the molecular formula C32H37F4N5O6 and a molecular weight of 663.67 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58115686
• Molecular Formula: C32H37F4N5O6
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.27
• IUPAC Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(C3(Cn4nccn4)CC3)cc2C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C32H37F4N5O6/c1-19-4-6-20(7-5-19)29(42)41(22(16-45-2)17-46-3)26-14-25(33)27(13-23(26)30(43)44)47-28-24(32(34,35)36)12-21(15-37-28)31(8-9-31)18-40-38-10-11-39-40/h10-15,19-20,22H,4-9,16-18H2,1-3H3,(H,43,44)
• InChIKey: PDOCBPAXLZTEMU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115686) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(C3(Cn4nccn4)CC3)cc2C(F)(F)F)cc1C(=O)O.

What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is PDOCBPAXLZTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O6/c1-19-4-6-20(7-5-19)29(42)41(22(16-45-2)17-46-3)26-14-25(33)27(13-23(26)30(43)44)47-28-24(32(34,35)36)12-21(15-37-28)31(8-9-31)18-40-38-10-11-39-40/h10-15,19-20,22H,4-9,16-18H2,1-3H3,(H,43,44).

What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 663.67 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[1-(triazol-2-ylmethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).