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

C24H22F3N3O6 — CID 171557688

IUPAC4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C24H22F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-22,31-32H,11-12H2,(H,29,30)(H,33,34)/t17-,18+,21+,22-/m0/s1
InChIKeySSFKMQUBMHNYOK-KKXYHZGYSA-N
MW505.45 g/mol
LogP2.84
Rot. Bonds7

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

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid (PubChem CID 171557688) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 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]methoxy]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]methoxy]phenyl]benzoic acid
PubChem CID171557688
Molecular FormulaC24H22F3N3O6
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C24H22F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-22,31-32H,11-12H2,(H,29,30)(H,33,34)/t17-,18+,21+,22-/m0/s1
InChIKeySSFKMQUBMHNYOK-KKXYHZGYSA-N
XLogP2.84
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid
CID 142794987
(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 167221456
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
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 167221486
2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 167222029
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711
(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171400138
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
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171556997
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171557065

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]methoxy]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]methoxy]phenyl]benzoic acid (CID 171557688) is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]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]methoxy]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]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OC[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]methoxy]phenyl]benzoic acid?
The InChIKey is SSFKMQUBMHNYOK-KKXYHZGYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-22,31-32H,11-12H2,(H,29,30)(H,33,34)/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]methoxy]phenyl]benzoic acid?
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid has a molecular weight of 505.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 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]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 171557688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).