4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

C30H26F6N2O7 — CID 134480858

About 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 134480858) has the molecular formula C30H26F6N2O7 and a molecular weight of 640.53 g/mol. Its IUPAC name is 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
• PubChem CID: 134480858
• Molecular Formula: C30H26F6N2O7
• Molecular Weight: 640.53 g/mol
• Exact Mass: 640.16
• IUPAC Name: 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2C3CCC2C(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H26F6N2O7/c31-29(32,33)43-21-4-2-1-3-18(21)25-19(26(45-38-25)14-5-6-14)13-42-22-11-15-7-9-17(22)24(15)27(39)37-20-10-8-16(28(40)41)12-23(20)44-30(34,35)36/h1-4,8,10,12,14-15,17,22,24H,5-7,9,11,13H2,(H,37,39)(H,40,41)
• InChIKey: SGNVHQDDWTXASX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.53
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?

The IUPAC name of 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (CID 134480858) is 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.

What is the SMILES notation for 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?

The canonical SMILES for 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1ccc(NC(=O)C2C3CCC2C(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c(OC(F)(F)F)c1.

What is the InChIKey of 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?

The InChIKey is SGNVHQDDWTXASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O7/c31-29(32,33)43-21-4-2-1-3-18(21)25-19(26(45-38-25)14-5-6-14)13-42-22-11-15-7-9-17(22)24(15)27(39)37-20-10-8-16(28(40)41)12-23(20)44-30(34,35)36/h1-4,8,10,12,14-15,17,22,24H,5-7,9,11,13H2,(H,37,39)(H,40,41).

What are the key properties of 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?

4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 640.53 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134480858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).