1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one

C31H30F3N3O4S — CID 171558083

About 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one

1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one (PubChem CID 171558083) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one
• PubChem CID: 171558083
• Molecular Formula: C31H30F3N3O4S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.19
• IUPAC Name: 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one
• SMILES: CCCC(=O)c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1
• InChI: InChI=1S/C31H30F3N3O4S/c1-2-4-23(38)19-7-9-20(10-8-19)25-12-11-22(42-25)14-18-5-3-6-21(13-18)30-28(29(40)24(39)17-41-30)37-27-16-35-15-26(36-27)31(32,33)34/h3,5-13,15-16,24,28-30,39-40H,2,4,14,17H2,1H3,(H,36,37)/t24-,28+,29-,30+/m0/s1
• InChIKey: NOYXKZQCEUITJJ-NDMKBUGQSA-N
• XLogP: 6.07
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one?

The IUPAC name of 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one (CID 171558083) is 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one.

What is the SMILES notation for 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one?

The canonical SMILES for 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one is CCCC(=O)c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1.

What is the InChIKey of 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one?

The InChIKey is NOYXKZQCEUITJJ-NDMKBUGQSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c1-2-4-23(38)19-7-9-20(10-8-19)25-12-11-22(42-25)14-18-5-3-6-21(13-18)30-28(29(40)24(39)17-41-30)37-27-16-35-15-26(36-27)31(32,33)34/h3,5-13,15-16,24,28-30,39-40H,2,4,14,17H2,1H3,(H,36,37)/t24-,28+,29-,30+/m0/s1.

What are the key properties of 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one?

1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one has a molecular weight of 597.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 171558083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).