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

C19H23F3N4O3 — CID 167221832

IUPAC(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23F3N4O3/c1-11-4-3-5-12(6-11)26(2)9-14-18(28)17(27)13(10-29-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyYJXDILDSENJMDB-JFTQMJAMSA-N
MW412.41 g/mol
LogP1.84
Rot. Bonds5

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

(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221832) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221832
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23F3N4O3/c1-11-4-3-5-12(6-11)26(2)9-14-18(28)17(27)13(10-29-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyYJXDILDSENJMDB-JFTQMJAMSA-N
XLogP1.84
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.84
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,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221832) is (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is Cc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is YJXDILDSENJMDB-JFTQMJAMSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-11-4-3-5-12(6-11)26(2)9-14-18(28)17(27)13(10-29-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 412.41 g/mol, XLogP of 1.84, 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,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).