4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid

C22H26F3N5O5 — CID 171558134

IUPAC4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C22H26F3N5O5/c23-22(24,25)17-9-26-10-18(28-17)27-15-12-35-16(20(32)19(15)31)11-29-5-7-30(8-6-29)14-3-1-13(2-4-14)21(33)34/h1-4,9-10,15-16,19-20,31-32H,5-8,11-12H2,(H,27,28)(H,33,34)/t15-,16+,19+,20-/m0/s1
InChIKeyMOGFERFBCYRIPM-FIYPYCPBSA-N
MW497.47 g/mol
LogP0.92
Rot. Bonds6

About 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 171558134) has the molecular formula C22H26F3N5O5 and a molecular weight of 497.47 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]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID171558134
Molecular FormulaC22H26F3N5O5
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C22H26F3N5O5/c23-22(24,25)17-9-26-10-18(28-17)27-15-12-35-16(20(32)19(15)31)11-29-5-7-30(8-6-29)14-3-1-13(2-4-14)21(33)34/h1-4,9-10,15-16,19-20,31-32H,5-8,11-12H2,(H,27,28)(H,33,34)/t15-,16+,19+,20-/m0/s1
InChIKeyMOGFERFBCYRIPM-FIYPYCPBSA-N
XLogP0.92
TPSA131.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

3-[6-(3-Morpholin-4-ylpropylamino)pyrazin-2-yl]benzoic acid
CID 172438162
4-[[2-Morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 68948272
methyl (2S)-2-aminopentanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 136638247
methyl (2S)-3-[6-(4-hydroxy-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
CID 156106778
cyclopentyl-[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]phenyl]methanone
CID 167221285
(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-[[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
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
cyclopentyl-[4-[4-[2-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]ethyl]piperidin-1-yl]phenyl]methanone
CID 167221908
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
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-1-benzazepine-7-carboxamide
CID 167221957

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]methyl]piperazin-1-yl]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]methyl]piperazin-1-yl]benzoic acid (CID 171558134) is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]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]methyl]piperazin-1-yl]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]methyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C[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]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is MOGFERFBCYRIPM-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H26F3N5O5/c23-22(24,25)17-9-26-10-18(28-17)27-15-12-35-16(20(32)19(15)31)11-29-5-7-30(8-6-29)14-3-1-13(2-4-14)21(33)34/h1-4,9-10,15-16,19-20,31-32H,5-8,11-12H2,(H,27,28)(H,33,34)/t15-,16+,19+,20-/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]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 497.47 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 171558134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).