[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone

C34H42F6N6O8 — CID 167491175

IUPAC[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
SMILESO=C(C1CCC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C(CC2CCCC2)C1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H42F6N6O8/c35-33(36,37)21-9-41-11-23(45-21)43-19-13-53-31(29(51)27(19)49)25(47)16-5-6-18(17(8-16)7-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-24-12-42-10-22(46-24)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1
InChIKeyKHKSJPIENBJLQI-WWBZWBTLSA-N
MW776.73 g/mol
LogP2.56
Rot. Bonds10

About [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone

[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone (PubChem CID 167491175) has the molecular formula C34H42F6N6O8 and a molecular weight of 776.73 g/mol. Its IUPAC name is [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
PubChem CID167491175
Molecular FormulaC34H42F6N6O8
Molecular Weight776.73 g/mol
Exact Mass776.30
IUPAC Name[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
SMILESO=C(C1CCC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C(CC2CCCC2)C1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H42F6N6O8/c35-33(36,37)21-9-41-11-23(45-21)43-19-13-53-31(29(51)27(19)49)25(47)16-5-6-18(17(8-16)7-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-24-12-42-10-22(46-24)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1
InChIKeyKHKSJPIENBJLQI-WWBZWBTLSA-N
XLogP2.56
TPSA209.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone with MolForge

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Related Compounds

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
1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one
CID 167221914
2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone
CID 167490950
(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167491161
[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 167491506

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The IUPAC name of [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone (CID 167491175) is [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone.
What is the SMILES notation for [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The canonical SMILES for [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone is O=C(C1CCC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)C(CC2CCCC2)C1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The InChIKey is KHKSJPIENBJLQI-WWBZWBTLSA-N. The full InChI is InChI=1S/C34H42F6N6O8/c35-33(36,37)21-9-41-11-23(45-21)43-19-13-53-31(29(51)27(19)49)25(47)16-5-6-18(17(8-16)7-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-24-12-42-10-22(46-24)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1.
What are the key properties of [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone has a molecular weight of 776.73 g/mol, XLogP of 2.56, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone is sourced from PubChem (CID 167491175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).