(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C18H21F3N4O3 — CID 167222151

IUPAC(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H21F3N4O3/c1-25(11-5-3-2-4-6-11)9-13-17(27)16(26)12(10-28-13)23-15-8-22-7-14(24-15)18(19,20)21/h2-8,12-13,16-17,26-27H,9-10H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyJXHFRPRXTQVJAU-IXKJSCDLSA-N
MW398.39 g/mol
LogP1.53
Rot. Bonds5

About (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167222151) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167222151
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H21F3N4O3/c1-25(11-5-3-2-4-6-11)9-13-17(27)16(26)12(10-28-13)23-15-8-22-7-14(24-15)18(19,20)21/h2-8,12-13,16-17,26-27H,9-10H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyJXHFRPRXTQVJAU-IXKJSCDLSA-N
XLogP1.53
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167222151) is (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is JXHFRPRXTQVJAU-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-25(11-5-3-2-4-6-11)9-13-17(27)16(26)12(10-28-13)23-15-8-22-7-14(24-15)18(19,20)21/h2-8,12-13,16-17,26-27H,9-10H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 398.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).