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

C25H23F3N4O6 — CID 167221481

IUPAC4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H23F3N4O6/c26-25(27,28)19-10-29-11-20(32-19)31-17-12-38-18(22(34)21(17)33)9-30-23(35)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(36)37/h1-8,10-11,17-18,21-22,33-34H,9,12H2,(H,30,35)(H,31,32)(H,36,37)/t17-,18+,21+,22-/m0/s1
InChIKeyWIWMPMPQHXIHFW-KKXYHZGYSA-N
MW532.48 g/mol
LogP2.19
Rot. Bonds7

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

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 167221481) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
PubChem CID167221481
Molecular FormulaC25H23F3N4O6
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H23F3N4O6/c26-25(27,28)19-10-29-11-20(32-19)31-17-12-38-18(22(34)21(17)33)9-30-23(35)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(36)37/h1-8,10-11,17-18,21-22,33-34H,9,12H2,(H,30,35)(H,31,32)(H,36,37)/t17-,18+,21+,22-/m0/s1
InChIKeyWIWMPMPQHXIHFW-KKXYHZGYSA-N
XLogP2.19
TPSA153.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
US10167279, Example 302
CID 134609383
4-[5-Amino-6-[4-(morpholine-4-carbonyl)phenyl]pyrazin-2-yl]benzoic acid
CID 172433259
(+/-)-4-(1-((5-(4-(Trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoic acid
CID 67981052
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 118045841
3-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide
CID 135133633
[4-(3-Hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 164533410
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 167221949
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 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) is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is WIWMPMPQHXIHFW-KKXYHZGYSA-N. The full InChI is InChI=1S/C25H23F3N4O6/c26-25(27,28)19-10-29-11-20(32-19)31-17-12-38-18(22(34)21(17)33)9-30-23(35)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(36)37/h1-8,10-11,17-18,21-22,33-34H,9,12H2,(H,30,35)(H,31,32)(H,36,37)/t17-,18+,21+,22-/m0/s1.
What are the key properties of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid?
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 532.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 167221481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).