4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde

C23H20F3N3O4 — CID 171557311

IUPAC4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)18-9-27-10-19(28-18)29-20-21(32)17(31)12-33-22(20)16-7-5-15(6-8-16)14-3-1-13(11-30)2-4-14/h1-11,17,20-22,31-32H,12H2,(H,28,29)/t17-,20+,21-,22+/m0/s1
InChIKeyIJDNHMFUFQLNNG-KVJIRVJXSA-N
MW459.42 g/mol
LogP3.25
Rot. Bonds5

About 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde

4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde (PubChem CID 171557311) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
PubChem CID171557311
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)18-9-27-10-19(28-18)29-20-21(32)17(31)12-33-22(20)16-7-5-15(6-8-16)14-3-1-13(11-30)2-4-14/h1-11,17,20-22,31-32H,12H2,(H,28,29)/t17-,20+,21-,22+/m0/s1
InChIKeyIJDNHMFUFQLNNG-KVJIRVJXSA-N
XLogP3.25
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
[4-(cyclobutylmethyl)phenyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 169660835
lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
CID 171556560
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
N-[(3,4-dihydroxyoxan-2-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556590
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid
CID 171556806
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde?
The IUPAC name of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde (CID 171557311) is 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde?
The canonical SMILES for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde is O=Cc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde?
The InChIKey is IJDNHMFUFQLNNG-KVJIRVJXSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)18-9-27-10-19(28-18)29-20-21(32)17(31)12-33-22(20)16-7-5-15(6-8-16)14-3-1-13(11-30)2-4-14/h1-11,17,20-22,31-32H,12H2,(H,28,29)/t17-,20+,21-,22+/m0/s1.
What are the key properties of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde?
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde has a molecular weight of 459.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde is sourced from PubChem (CID 171557311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).