N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C27H28F5N3O6 — CID 169319415

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319415) has the molecular formula C27H28F5N3O6 and a molecular weight of 585.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319415
• Molecular Formula: C27H28F5N3O6
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COCCN1CCCC(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)C1=O
• InChI: InChI=1S/C27H28F5N3O6/c1-39-11-10-34-9-3-4-21(25(34)37)35-14-18(22-19(28)12-17(40-2)13-20(22)29)23(26(35)38)33-24(36)15-5-7-16(8-6-15)41-27(30,31)32/h5-8,12-13,18,21,23H,3-4,9-11,14H2,1-2H3,(H,33,36)/t18-,21?,23-/m0/s1
• InChIKey: SJDXOMPEXADUDN-IAZWUMQMSA-N
• XLogP: 3.23
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319415) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COCCN1CCCC(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)C1=O.

What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is SJDXOMPEXADUDN-IAZWUMQMSA-N. The full InChI is InChI=1S/C27H28F5N3O6/c1-39-11-10-34-9-3-4-21(25(34)37)35-14-18(22-19(28)12-17(40-2)13-20(22)29)23(26(35)38)33-24(36)15-5-7-16(8-6-15)41-27(30,31)32/h5-8,12-13,18,21,23H,3-4,9-11,14H2,1-2H3,(H,33,36)/t18-,21?,23-/m0/s1.

What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 585.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).