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

C22H30F3N3O4 — CID 167491506

IUPAC[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
SMILESO=C(C1CCC(CC2CCC2)CC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30F3N3O4/c23-22(24,25)16-9-26-10-17(28-16)27-15-11-32-21(20(31)19(15)30)18(29)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,19-21,30-31H,1-8,11H2,(H,27,28)/t13?,14?,15-,19+,20+,21?/m0/s1
InChIKeyDEUQSDZVAFEQOD-LFJFGJEDSA-N
MW457.49 g/mol
LogP2.96
Rot. Bonds6

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

[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone (PubChem CID 167491506) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone.

Molecular Properties

Compound Name[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
PubChem CID167491506
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Name[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
SMILESO=C(C1CCC(CC2CCC2)CC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H30F3N3O4/c23-22(24,25)16-9-26-10-17(28-16)27-15-11-32-21(20(31)19(15)30)18(29)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,19-21,30-31H,1-8,11H2,(H,27,28)/t13?,14?,15-,19+,20+,21?/m0/s1
InChIKeyDEUQSDZVAFEQOD-LFJFGJEDSA-N
XLogP2.96
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 171557591
CID 171557591
CID 166975415
CID 166975415
CID 167221417
CID 167221417
CID 167221471
CID 167221471
CID 167221671
CID 167221671
CID 167221909
CID 167221909
CID 167221914
CID 167221914
CID 167490950
CID 167490950
CID 167491175
CID 167491175
CID 167491654
CID 167491654
CID 167491736
CID 167491736
CID 171557692
CID 171557692

Frequently Asked Questions

What is the IUPAC name of [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The IUPAC name of [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone (CID 167491506) is [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone.
What is the SMILES notation for [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The canonical SMILES for [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone is O=C(C1CCC(CC2CCC2)CC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
The InChIKey is DEUQSDZVAFEQOD-LFJFGJEDSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c23-22(24,25)16-9-26-10-17(28-16)27-15-11-32-21(20(31)19(15)30)18(29)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,19-21,30-31H,1-8,11H2,(H,27,28)/t13?,14?,15-,19+,20+,21?/m0/s1.
What are the key properties of [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone?
[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone has a molecular weight of 457.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone is sourced from PubChem (CID 167491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).