3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid

C30H30F3N3O7 — CID 134532967

About 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid

3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid (PubChem CID 134532967) has the molecular formula C30H30F3N3O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid
• PubChem CID: 134532967
• Molecular Formula: C30H30F3N3O7
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)cc1NC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
• InChI: InChI=1S/C30H30F3N3O7/c1-40-25-11-8-17(28(37)38)12-23(25)34-29(39)36-18-9-10-19(36)14-20(13-18)41-15-22-26(35-43-27(22)16-6-7-16)21-4-2-3-5-24(21)42-30(31,32)33/h2-5,8,11-12,16,18-20H,6-7,9-10,13-15H2,1H3,(H,34,39)(H,37,38)
• InChIKey: KKTNXEZSZCISCA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 123.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid?

The IUPAC name of 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid (CID 134532967) is 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid.

What is the SMILES notation for 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid?

The canonical SMILES for 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.

What is the InChIKey of 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid?

The InChIKey is KKTNXEZSZCISCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O7/c1-40-25-11-8-17(28(37)38)12-23(25)34-29(39)36-18-9-10-19(36)14-20(13-18)41-15-22-26(35-43-27(22)16-6-7-16)21-4-2-3-5-24(21)42-30(31,32)33/h2-5,8,11-12,16,18-20H,6-7,9-10,13-15H2,1H3,(H,34,39)(H,37,38).

What are the key properties of 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid?

3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid has a molecular weight of 601.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 134532967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).