5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid

C33H27ClF3N3O5 — CID 130294457

About 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid

5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 130294457) has the molecular formula C33H27ClF3N3O5 and a molecular weight of 638.04 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 130294457
• Molecular Formula: C33H27ClF3N3O5
• Molecular Weight: 638.04 g/mol
• Exact Mass: 637.16
• IUPAC Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2cc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)cc4Cl)C3)ccc21
• InChI: InChI=1S/C33H27ClF3N3O5/c1-39-16-25(32(41)42)24-12-20(8-11-28(24)39)40-14-19(15-40)22-10-9-21(13-27(22)34)43-17-26-30(38-45-31(26)18-6-7-18)23-4-2-3-5-29(23)44-33(35,36)37/h2-5,8-13,16,18-19H,6-7,14-15,17H2,1H3,(H,41,42)
• InChIKey: UYDHKRXDVSPXHC-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.04
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid (CID 130294457) is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2cc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)cc4Cl)C3)ccc21.

What is the InChIKey of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is UYDHKRXDVSPXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N3O5/c1-39-16-25(32(41)42)24-12-20(8-11-28(24)39)40-14-19(15-40)22-10-9-21(13-27(22)34)43-17-26-30(38-45-31(26)18-6-7-18)23-4-2-3-5-29(23)44-33(35,36)37/h2-5,8-13,16,18-19H,6-7,14-15,17H2,1H3,(H,41,42).

What are the key properties of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid?

5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 638.04 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 130294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).