2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide

C20H18ClF6N3O5 — CID 175887914

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide (PubChem CID 175887914) has the molecular formula C20H18ClF6N3O5 and a molecular weight of 529.82 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide
• PubChem CID: 175887914
• Molecular Formula: C20H18ClF6N3O5
• Molecular Weight: 529.82 g/mol
• Exact Mass: 529.08
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@H](c2nnc(C3(OC(F)(F)F)CCC3)o2)CC1(F)F
• InChI: InChI=1S/C20H18ClF6N3O5/c21-11-3-2-10(6-12(11)22)32-9-15(31)28-14-8-33-13(7-19(14,23)24)16-29-30-17(34-16)18(4-1-5-18)35-20(25,26)27/h2-3,6,13-14H,1,4-5,7-9H2,(H,28,31)/t13-,14-/m0/s1
• InChIKey: MSSPNPPALXSITP-KBPBESRZSA-N
• XLogP: 4.44
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.82
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide (CID 175887914) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@H](c2nnc(C3(OC(F)(F)F)CCC3)o2)CC1(F)F.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide?

The InChIKey is MSSPNPPALXSITP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H18ClF6N3O5/c21-11-3-2-10(6-12(11)22)32-9-15(31)28-14-8-33-13(7-19(14,23)24)16-29-30-17(34-16)18(4-1-5-18)35-20(25,26)27/h2-3,6,13-14H,1,4-5,7-9H2,(H,28,31)/t13-,14-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide has a molecular weight of 529.82 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide is sourced from PubChem (CID 175887914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).