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

C23H31F3N4O4 — CID 167221952

IUPAC2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H31F3N4O4/c24-23(25,26)17-9-27-10-18(30-17)29-15-11-34-16(21(33)20(15)32)8-28-19(31)7-22-4-12-1-13(5-22)3-14(2-12)6-22/h9-10,12-16,20-21,32-33H,1-8,11H2,(H,28,31)(H,29,30)/t12?,13?,14?,15-,16+,20+,21-,22?/m0/s1
InChIKeyXJYRPOIVGATPOM-OYWSFMHRSA-N
MW484.52 g/mol
LogP2.12
Rot. Bonds6

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

2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide (PubChem CID 167221952) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 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]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
PubChem CID167221952
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H31F3N4O4/c24-23(25,26)17-9-27-10-18(30-17)29-15-11-34-16(21(33)20(15)32)8-28-19(31)7-22-4-12-1-13(5-22)3-14(2-12)6-22/h9-10,12-16,20-21,32-33H,1-8,11H2,(H,28,31)(H,29,30)/t12?,13?,14?,15-,16+,20+,21-,22?/m0/s1
InChIKeyXJYRPOIVGATPOM-OYWSFMHRSA-N
XLogP2.12
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]acetamide?
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]acetamide (CID 167221952) is 2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide.
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]acetamide?
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]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
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]acetamide?
The InChIKey is XJYRPOIVGATPOM-OYWSFMHRSA-N. The full InChI is InChI=1S/C23H31F3N4O4/c24-23(25,26)17-9-27-10-18(30-17)29-15-11-34-16(21(33)20(15)32)8-28-19(31)7-22-4-12-1-13(5-22)3-14(2-12)6-22/h9-10,12-16,20-21,32-33H,1-8,11H2,(H,28,31)(H,29,30)/t12?,13?,14?,15-,16+,20+,21-,22?/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]acetamide?
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide has a molecular weight of 484.52 g/mol, XLogP of 2.12, 6 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]acetamide is sourced from PubChem (CID 167221952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).