1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one

C22H32F3N3O6 — CID 167221909

IUPAC1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one
SMILESCC(CCO)OCC(=O)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C22H32F3N3O6/c1-12(4-5-29)33-10-15(30)7-13-2-3-14(6-13)21-20(32)19(31)16(11-34-21)27-18-9-26-8-17(28-18)22(23,24)25/h8-9,12-14,16,19-21,29,31-32H,2-7,10-11H2,1H3,(H,27,28)/t12?,13?,14?,16-,19+,20+,21+/m0/s1
InChIKeyOFGGOHGMPCCARY-PBPPBCIXSA-N
MW491.51 g/mol
LogP1.56
Rot. Bonds10

About 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one

1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one (PubChem CID 167221909) has the molecular formula C22H32F3N3O6 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one.

Molecular Properties

Compound Name1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one
PubChem CID167221909
Molecular FormulaC22H32F3N3O6
Molecular Weight491.51 g/mol
Exact Mass491.22
IUPAC Name1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one
SMILESCC(CCO)OCC(=O)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C22H32F3N3O6/c1-12(4-5-29)33-10-15(30)7-13-2-3-14(6-13)21-20(32)19(31)16(11-34-21)27-18-9-26-8-17(28-18)22(23,24)25/h8-9,12-14,16,19-21,29,31-32H,2-7,10-11H2,1H3,(H,27,28)/t12?,13?,14?,16-,19+,20+,21+/m0/s1
InChIKeyOFGGOHGMPCCARY-PBPPBCIXSA-N
XLogP1.56
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one?
The IUPAC name of 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one (CID 167221909) is 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one.
What is the SMILES notation for 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one?
The canonical SMILES for 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one is CC(CCO)OCC(=O)CC1CCC([C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one?
The InChIKey is OFGGOHGMPCCARY-PBPPBCIXSA-N. The full InChI is InChI=1S/C22H32F3N3O6/c1-12(4-5-29)33-10-15(30)7-13-2-3-14(6-13)21-20(32)19(31)16(11-34-21)27-18-9-26-8-17(28-18)22(23,24)25/h8-9,12-14,16,19-21,29,31-32H,2-7,10-11H2,1H3,(H,27,28)/t12?,13?,14?,16-,19+,20+,21+/m0/s1.
What are the key properties of 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one?
1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one has a molecular weight of 491.51 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one is sourced from PubChem (CID 167221909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).