2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide

C17H26F3N5O6 — CID 177015364

IUPAC2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide
SMILESNCCOCCOCC(=O)NC[C@H]1OCC[C@@H](Oc2ncc(C(F)(F)F)nc2N)[C@H]1O
InChIInChI=1S/C17H26F3N5O6/c18-17(19,20)12-8-24-16(15(22)25-12)31-10-1-3-30-11(14(10)27)7-23-13(26)9-29-6-5-28-4-2-21/h8,10-11,14,27H,1-7,9,21H2,(H2,22,25)(H,23,26)/t10-,11-,14-/m1/s1
InChIKeyLPPCFPOMYAIGEQ-JTNHKYCSSA-N
MW453.42 g/mol
LogP-0.92
Rot. Bonds11

About 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide

2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide (PubChem CID 177015364) has the molecular formula C17H26F3N5O6 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide
PubChem CID177015364
Molecular FormulaC17H26F3N5O6
Molecular Weight453.42 g/mol
Exact Mass453.18
IUPAC Name2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide
SMILESNCCOCCOCC(=O)NC[C@H]1OCC[C@@H](Oc2ncc(C(F)(F)F)nc2N)[C@H]1O
InChIInChI=1S/C17H26F3N5O6/c18-17(19,20)12-8-24-16(15(22)25-12)31-10-1-3-30-11(14(10)27)7-23-13(26)9-29-6-5-28-4-2-21/h8,10-11,14,27H,1-7,9,21H2,(H2,22,25)(H,23,26)/t10-,11-,14-/m1/s1
InChIKeyLPPCFPOMYAIGEQ-JTNHKYCSSA-N
XLogP-0.92
TPSA164.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221571
1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea
CID 167221954
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea
CID 167221959
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-(2-oxopropoxy)ethoxy]acetamide
CID 171400106
Methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
CID 171556592
1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one
CID 171557368
6-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557491
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 171557841
2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid
CID 171557845
N-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxan-2-yl]methyl]-1,3-oxazole-2-carboxamide
CID 171558036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide?
The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide (CID 177015364) is 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide is NCCOCCOCC(=O)NC[C@H]1OCC[C@@H](Oc2ncc(C(F)(F)F)nc2N)[C@H]1O.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide?
The InChIKey is LPPCFPOMYAIGEQ-JTNHKYCSSA-N. The full InChI is InChI=1S/C17H26F3N5O6/c18-17(19,20)12-8-24-16(15(22)25-12)31-10-1-3-30-11(14(10)27)7-23-13(26)9-29-6-5-28-4-2-21/h8,10-11,14,27H,1-7,9,21H2,(H2,22,25)(H,23,26)/t10-,11-,14-/m1/s1.
What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide?
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 453.42 g/mol, XLogP of -0.92, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-3-hydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 177015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).