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]benzoic acid

C28H37F3N6O5 — CID 170982665

IUPAC4-[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]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O5/c29-28(30,31)23-13-32-14-24(34-23)33-21-17-42-22(26(39)25(21)38)16-36-11-9-35(10-12-36)15-18-5-7-37(8-6-18)20-3-1-19(2-4-20)27(40)41/h1-4,13-14,18,21-22,25-26,38-39H,5-12,15-17H2,(H,33,34)(H,40,41)/t21-,22+,25+,26-/m0/s1
InChIKeyGONWTXRDLGTFPD-VNRZQXBUSA-N
MW594.64 g/mol
LogP1.63
Rot. Bonds8

About 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]benzoic acid

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]benzoic acid (PubChem CID 170982665) has the molecular formula C28H37F3N6O5 and a molecular weight of 594.64 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID170982665
Molecular FormulaC28H37F3N6O5
Molecular Weight594.64 g/mol
Exact Mass594.28
IUPAC Name4-[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]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O5/c29-28(30,31)23-13-32-14-24(34-23)33-21-17-42-22(26(39)25(21)38)16-36-11-9-35(10-12-36)15-18-5-7-37(8-6-18)20-3-1-19(2-4-20)27(40)41/h1-4,13-14,18,21-22,25-26,38-39H,5-12,15-17H2,(H,33,34)(H,40,41)/t21-,22+,25+,26-/m0/s1
InChIKeyGONWTXRDLGTFPD-VNRZQXBUSA-N
XLogP1.63
TPSA134.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 170982665) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is O=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is GONWTXRDLGTFPD-VNRZQXBUSA-N. The full InChI is InChI=1S/C28H37F3N6O5/c29-28(30,31)23-13-32-14-24(34-23)33-21-17-42-22(26(39)25(21)38)16-36-11-9-35(10-12-36)15-18-5-7-37(8-6-18)20-3-1-19(2-4-20)27(40)41/h1-4,13-14,18,21-22,25-26,38-39H,5-12,15-17H2,(H,33,34)(H,40,41)/t21-,22+,25+,26-/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 594.64 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 170982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).