N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide

C24H23F3N4O4 — CID 171556622

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)19-11-28-12-20(31-19)30-17-13-35-18(22(33)21(17)32)10-29-23(34)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,11-12,17-18,21-22,32-33H,10,13H2,(H,29,34)(H,30,31)/t17-,18+,21+,22-/m0/s1
InChIKeyKAURMIQQXCCUOR-KKXYHZGYSA-N
MW488.47 g/mol
LogP2.49
Rot. Bonds6

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide (PubChem CID 171556622) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 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]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
PubChem CID171556622
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)19-11-28-12-20(31-19)30-17-13-35-18(22(33)21(17)32)10-29-23(34)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,11-12,17-18,21-22,32-33H,10,13H2,(H,29,34)(H,30,31)/t17-,18+,21+,22-/m0/s1
InChIKeyKAURMIQQXCCUOR-KKXYHZGYSA-N
XLogP2.49
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712056
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045642
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
CID 118045676
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045957
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118046529
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90313437
[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 90313762
[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone
CID 90313790
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 90314131
4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045210

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]-4-phenylbenzamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide (CID 171556622) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide.
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]-4-phenylbenzamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide?
The InChIKey is KAURMIQQXCCUOR-KKXYHZGYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-24(26,27)19-11-28-12-20(31-19)30-17-13-35-18(22(33)21(17)32)10-29-23(34)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,11-12,17-18,21-22,32-33H,10,13H2,(H,29,34)(H,30,31)/t17-,18+,21+,22-/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]-4-phenylbenzamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide has a molecular weight of 488.47 g/mol, XLogP of 2.49, 6 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]-4-phenylbenzamide is sourced from PubChem (CID 171556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).