2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide

C26H37F3N4O4 — CID 177015647

About 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide

2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide (PubChem CID 177015647) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide
• PubChem CID: 177015647
• Molecular Formula: C26H37F3N4O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide
• SMILES: CC(C)C(C(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C26H37F3N4O4/c1-13(2)21(25-6-14-3-15(7-25)5-16(4-14)8-25)24(36)31-9-18-23(35)22(34)17(12-37-18)32-20-11-30-10-19(33-20)26(27,28)29/h10-11,13-18,21-23,34-35H,3-9,12H2,1-2H3,(H,31,36)(H,32,33)/t14?,15?,16?,17-,18+,21?,22+,23-,25?/m0/s1
• InChIKey: SYDKGZCTIFWTFI-ZZLNFAHLSA-N
• XLogP: 3.00
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide (CID 177015647) is 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide.

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

The canonical SMILES for 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide is CC(C)C(C(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide?

The InChIKey is SYDKGZCTIFWTFI-ZZLNFAHLSA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-13(2)21(25-6-14-3-15(7-25)5-16(4-14)8-25)24(36)31-9-18-23(35)22(34)17(12-37-18)32-20-11-30-10-19(33-20)26(27,28)29/h10-11,13-18,21-23,34-35H,3-9,12H2,1-2H3,(H,31,36)(H,32,33)/t14?,15?,16?,17-,18+,21?,22+,23-,25?/m0/s1.

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

2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide has a molecular weight of 526.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 177015647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).