N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

C18H23F3N4O4 — CID 167222176

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CCC(C1)C2
InChIInChI=1S/C18H23F3N4O4/c19-18(20,21)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)17-2-1-9(3-17)4-17/h6-7,9-11,14-15,26-27H,1-5,8H2,(H,23,28)(H,24,25)/t9?,10-,11+,14+,15-,17?/m0/s1
InChIKeyGNAOWQJKDITZTO-NKMGZEHJSA-N
MW416.40 g/mol
LogP0.70
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167222176) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 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]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID167222176
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CCC(C1)C2
InChIInChI=1S/C18H23F3N4O4/c19-18(20,21)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)17-2-1-9(3-17)4-17/h6-7,9-11,14-15,26-27H,1-5,8H2,(H,23,28)(H,24,25)/t9?,10-,11+,14+,15-,17?/m0/s1
InChIKeyGNAOWQJKDITZTO-NKMGZEHJSA-N
XLogP0.70
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide with MolForge

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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]bicyclo[2.1.1]hexane-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]bicyclo[2.1.1]hexane-1-carboxamide (CID 167222176) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-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]bicyclo[2.1.1]hexane-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]bicyclo[2.1.1]hexane-1-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C12CCC(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]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is GNAOWQJKDITZTO-NKMGZEHJSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c19-18(20,21)12-6-22-7-13(25-12)24-10-8-29-11(15(27)14(10)26)5-23-16(28)17-2-1-9(3-17)4-17/h6-7,9-11,14-15,26-27H,1-5,8H2,(H,23,28)(H,24,25)/t9?,10-,11+,14+,15-,17?/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]bicyclo[2.1.1]hexane-1-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 0.70, 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]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167222176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).