(3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide

C26H29ClF3N3O4 — CID 121345405

About (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide

(3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide (PubChem CID 121345405) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide.

Molecular Properties

• Compound Name: (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide
• PubChem CID: 121345405
• Molecular Formula: C26H29ClF3N3O4
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.18
• IUPAC Name: (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide
• SMILES: CC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCCO)CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)no1
• InChI: InChI=1S/C26H29ClF3N3O4/c1-25(2,3)26(29,30)20-13-19(32-36-20)24-22(14-6-7-14)23(33-37-24)15(5-4-10-34)11-21(35)31-18-9-8-16(27)12-17(18)28/h8-9,12-15,34H,4-7,10-11H2,1-3H3,(H,31,35)/t15-/m0/s1
• InChIKey: HSWFSVQYDJIOID-HNNXBMFYSA-N
• XLogP: 7.02
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide?

The IUPAC name of (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide (CID 121345405) is (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide.

What is the SMILES notation for (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide?

The canonical SMILES for (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide is CC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCCO)CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)no1.

What is the InChIKey of (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide?

The InChIKey is HSWFSVQYDJIOID-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-25(2,3)26(29,30)20-13-19(32-36-20)24-22(14-6-7-14)23(33-37-24)15(5-4-10-34)11-21(35)31-18-9-8-16(27)12-17(18)28/h8-9,12-15,34H,4-7,10-11H2,1-3H3,(H,31,35)/t15-/m0/s1.

What are the key properties of (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide?

(3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide has a molecular weight of 539.98 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide is sourced from PubChem (CID 121345405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).