2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid

C30H26F2N2O5 — CID 77107481

About 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid

2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 77107481) has the molecular formula C30H26F2N2O5 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
• PubChem CID: 77107481
• Molecular Formula: C30H26F2N2O5
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CCC4(F)F)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H26F2N2O5/c1-18-25(33-28(37)38-19(2)20-6-4-3-5-7-20)26(39-34-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(27(35)36)16-17-30(29,31)32/h3-15,19H,16-17H2,1-2H3,(H,33,37)(H,35,36)/t19-,29?/m1/s1
• InChIKey: KRWDGOSUGOFKDG-COBFLCELSA-N
• XLogP: 7.38
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid (CID 77107481) is 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CCC4(F)F)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid?

The InChIKey is KRWDGOSUGOFKDG-COBFLCELSA-N. The full InChI is InChI=1S/C30H26F2N2O5/c1-18-25(33-28(37)38-19(2)20-6-4-3-5-7-20)26(39-34-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(27(35)36)16-17-30(29,31)32/h3-15,19H,16-17H2,1-2H3,(H,33,37)(H,35,36)/t19-,29?/m1/s1.

What are the key properties of 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid?

2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 77107481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).