1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H26F5NO4 — CID 51352049

About 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51352049) has the molecular formula C31H26F5NO4 and a molecular weight of 571.54 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51352049
• Molecular Formula: C31H26F5NO4
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.18
• IUPAC Name: 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)C(F)(F)CCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H26F5NO4/c1-18-25(27(38)30(32,33)15-14-19-2-10-24(11-3-19)31(34,35)36)26(41-37-18)22-6-4-20(5-7-22)21-8-12-23(13-9-21)29(16-17-29)28(39)40/h2-13,27,38H,14-17H2,1H3,(H,39,40)
• InChIKey: BUXQCFDKVOWZFI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51352049) is 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)C(F)(F)CCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BUXQCFDKVOWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5NO4/c1-18-25(27(38)30(32,33)15-14-19-2-10-24(11-3-19)31(34,35)36)26(41-37-18)22-6-4-20(5-7-22)21-8-12-23(13-9-21)29(16-17-29)28(39)40/h2-13,27,38H,14-17H2,1H3,(H,39,40).

What are the key properties of 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 571.54 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2,2-difluoro-1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51352049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).