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

C22H29F3N4O4 — CID 167221951

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29F3N4O4/c23-22(24,25)16-8-26-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)21-4-11-1-12(5-21)3-13(2-11)6-21/h8-9,11-15,18-19,30-31H,1-7,10H2,(H,27,32)(H,28,29)/t11?,12?,13?,14-,15+,18+,19-,21?/m0/s1
InChIKeyUAFSFUVUHYUANU-KLSXOVFUSA-N
MW470.49 g/mol
LogP1.73
Rot. Bonds5

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide (PubChem CID 167221951) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide
PubChem CID167221951
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29F3N4O4/c23-22(24,25)16-8-26-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)21-4-11-1-12(5-21)3-13(2-11)6-21/h8-9,11-15,18-19,30-31H,1-7,10H2,(H,27,32)(H,28,29)/t11?,12?,13?,14-,15+,18+,19-,21?/m0/s1
InChIKeyUAFSFUVUHYUANU-KLSXOVFUSA-N
XLogP1.73
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide (CID 167221951) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide is O=C(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 N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide?
The InChIKey is UAFSFUVUHYUANU-KLSXOVFUSA-N. The full InChI is InChI=1S/C22H29F3N4O4/c23-22(24,25)16-8-26-9-17(29-16)28-14-10-33-15(19(31)18(14)30)7-27-20(32)21-4-11-1-12(5-21)3-13(2-11)6-21/h8-9,11-15,18-19,30-31H,1-7,10H2,(H,27,32)(H,28,29)/t11?,12?,13?,14-,15+,18+,19-,21?/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 167221951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).