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

C18H24F3N3O6 — CID 171557692

IUPAC2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H24F3N3O6/c19-18(20,21)12-5-22-6-13(23-12)24-15-16(28)11(25)7-30-17(15)9-1-3-10(4-2-9)29-8-14(26)27/h5-6,9-11,15-17,25,28H,1-4,7-8H2,(H,23,24)(H,26,27)/t9?,10?,11-,15+,16-,17?/m0/s1
InChIKeyRPOOZCDYKWTANU-YMVPSKIVSA-N
MW435.40 g/mol
LogP1.06
Rot. Bonds6

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

2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid (PubChem CID 171557692) has the molecular formula C18H24F3N3O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid
PubChem CID171557692
Molecular FormulaC18H24F3N3O6
Molecular Weight435.40 g/mol
Exact Mass435.16
IUPAC Name2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H24F3N3O6/c19-18(20,21)12-5-22-6-13(23-12)24-15-16(28)11(25)7-30-17(15)9-1-3-10(4-2-9)29-8-14(26)27/h5-6,9-11,15-17,25,28H,1-4,7-8H2,(H,23,24)(H,26,27)/t9?,10?,11-,15+,16-,17?/m0/s1
InChIKeyRPOOZCDYKWTANU-YMVPSKIVSA-N
XLogP1.06
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid (CID 171557692) is 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid?
The InChIKey is RPOOZCDYKWTANU-YMVPSKIVSA-N. The full InChI is InChI=1S/C18H24F3N3O6/c19-18(20,21)12-5-22-6-13(23-12)24-15-16(28)11(25)7-30-17(15)9-1-3-10(4-2-9)29-8-14(26)27/h5-6,9-11,15-17,25,28H,1-4,7-8H2,(H,23,24)(H,26,27)/t9?,10?,11-,15+,16-,17?/m0/s1.
What are the key properties of 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid?
2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid has a molecular weight of 435.40 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 171557692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).