(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C27H32F3N3O4Si — CID 171771167

IUPAC(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)(C)[Si](OC[C@H]1OC[C@H](Nc2cnc(C(F)(F)F)cn2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32F3N3O4Si/c1-26(2,3)38(18-10-6-4-7-11-18,19-12-8-5-9-13-19)37-17-21-25(35)24(34)20(16-36-21)33-23-15-31-22(14-32-23)27(28,29)30/h4-15,20-21,24-25,34-35H,16-17H2,1-3H3,(H,32,33)/t20-,21+,24+,25-/m0/s1
InChIKeyIBVSHGFSNNTILB-JMLJLYKJSA-N
MW547.65 g/mol
LogP2.97
Rot. Bonds7

About (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171771167) has the molecular formula C27H32F3N3O4Si and a molecular weight of 547.65 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171771167
Molecular FormulaC27H32F3N3O4Si
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC Name(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)(C)[Si](OC[C@H]1OC[C@H](Nc2cnc(C(F)(F)F)cn2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32F3N3O4Si/c1-26(2,3)38(18-10-6-4-7-11-18,19-12-8-5-9-13-19)37-17-21-25(35)24(34)20(16-36-21)33-23-15-31-22(14-32-23)27(28,29)30/h4-15,20-21,24-25,34-35H,16-17H2,1-3H3,(H,32,33)/t20-,21+,24+,25-/m0/s1
InChIKeyIBVSHGFSNNTILB-JMLJLYKJSA-N
XLogP2.97
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(2R,3R,4R,5S)-2-[[(phenylsulfonimidoyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221953
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982664
N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982690
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
CID 170982731
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 170982749
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556893
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-phenylethenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557278

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171771167) is (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)(C)[Si](OC[C@H]1OC[C@H](Nc2cnc(C(F)(F)F)cn2)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is IBVSHGFSNNTILB-JMLJLYKJSA-N. The full InChI is InChI=1S/C27H32F3N3O4Si/c1-26(2,3)38(18-10-6-4-7-11-18,19-12-8-5-9-13-19)37-17-21-25(35)24(34)20(16-36-21)33-23-15-31-22(14-32-23)27(28,29)30/h4-15,20-21,24-25,34-35H,16-17H2,1-3H3,(H,32,33)/t20-,21+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 547.65 g/mol, XLogP of 2.97, 7 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-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171771167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).