N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide

C21H25F3N4O6 — CID 171558018

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OCCO)c1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25F3N4O6/c22-21(23,24)16-9-25-10-17(28-16)27-14-11-34-15(20(32)19(14)31)8-26-18(30)7-12-2-1-3-13(6-12)33-5-4-29/h1-3,6,9-10,14-15,19-20,29,31-32H,4-5,7-8,11H2,(H,26,30)(H,27,28)/t14-,15+,19+,20-/m0/s1
InChIKeyDYCLPDKINJQYIK-BWMZKYQQSA-N
MW486.45 g/mol
LogP0.13
Rot. Bonds9

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide (PubChem CID 171558018) has the molecular formula C21H25F3N4O6 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide
PubChem CID171558018
Molecular FormulaC21H25F3N4O6
Molecular Weight486.45 g/mol
Exact Mass486.17
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OCCO)c1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25F3N4O6/c22-21(23,24)16-9-25-10-17(28-16)27-14-11-34-15(20(32)19(14)31)8-26-18(30)7-12-2-1-3-13(6-12)33-5-4-29/h1-3,6,9-10,14-15,19-20,29,31-32H,4-5,7-8,11H2,(H,26,30)(H,27,28)/t14-,15+,19+,20-/m0/s1
InChIKeyDYCLPDKINJQYIK-BWMZKYQQSA-N
XLogP0.13
TPSA146.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 167221486
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1-benzofuran-5-carboxamide
CID 167221950
2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 167222029
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-N-methylacetamide
CID 167222097
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711
(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171400138
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557440
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557688
tert-butyl 2-[3-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557945

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide (CID 171558018) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide is O=C(Cc1cccc(OCCO)c1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide?
The InChIKey is DYCLPDKINJQYIK-BWMZKYQQSA-N. The full InChI is InChI=1S/C21H25F3N4O6/c22-21(23,24)16-9-25-10-17(28-16)27-14-11-34-15(20(32)19(14)31)8-26-18(30)7-12-2-1-3-13(6-12)33-5-4-29/h1-3,6,9-10,14-15,19-20,29,31-32H,4-5,7-8,11H2,(H,26,30)(H,27,28)/t14-,15+,19+,20-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide has a molecular weight of 486.45 g/mol, XLogP of 0.13, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide is sourced from PubChem (CID 171558018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).