1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one

C33H35F5N2O3 — CID 167691104

About 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one

1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 167691104) has the molecular formula C33H35F5N2O3 and a molecular weight of 602.64 g/mol. Its IUPAC name is 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

• Compound Name: 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
• PubChem CID: 167691104
• Molecular Formula: C33H35F5N2O3
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
• SMILES: CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCCCC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H35F5N2O3/c1-31(2,21-7-6-8-22(13-21)33(36,37)38)16-25(41)17-32(19-40(20-32)24-9-4-3-5-10-24)18-29(42)28-15-30(43-39-28)26-12-11-23(34)14-27(26)35/h6-8,11-15,24H,3-5,9-10,16-20H2,1-2H3
• InChIKey: WYMZLMYWZYFHLK-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one?

The IUPAC name of 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one (CID 167691104) is 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one.

What is the SMILES notation for 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one?

The canonical SMILES for 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one is CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCCCC2)C1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one?

The InChIKey is WYMZLMYWZYFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5N2O3/c1-31(2,21-7-6-8-22(13-21)33(36,37)38)16-25(41)17-32(19-40(20-32)24-9-4-3-5-10-24)18-29(42)28-15-30(43-39-28)26-12-11-23(34)14-27(26)35/h6-8,11-15,24H,3-5,9-10,16-20H2,1-2H3.

What are the key properties of 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one?

1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 602.64 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 167691104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).