N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C23H35F3N4O8 — CID 167221978

IUPACN-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1
InChIInChI=1S/C23H35F3N4O8/c1-21(2)36-18-17(30-16-12-28-11-15(29-16)23(24,25)26)20-35-14-22(38-20,19(18)37-21)13-34-10-9-33-8-7-32-6-5-31-4-3-27/h11-12,17-20H,3-10,13-14,27H2,1-2H3,(H,29,30)/t17-,18-,19-,20+,22+/m1/s1
InChIKeyDSVKQRLTFWLLHW-YHZBMZHBSA-N
MW552.55 g/mol
LogP0.95
Rot. Bonds15

About N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 167221978) has the molecular formula C23H35F3N4O8 and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID167221978
Molecular FormulaC23H35F3N4O8
Molecular Weight552.55 g/mol
Exact Mass552.24
IUPAC NameN-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1
InChIInChI=1S/C23H35F3N4O8/c1-21(2)36-18-17(30-16-12-28-11-15(29-16)23(24,25)26)20-35-14-22(38-20,19(18)37-21)13-34-10-9-33-8-7-32-6-5-31-4-3-27/h11-12,17-20H,3-10,13-14,27H2,1-2H3,(H,29,30)/t17-,18-,19-,20+,22+/m1/s1
InChIKeyDSVKQRLTFWLLHW-YHZBMZHBSA-N
XLogP0.95
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 167221978) is N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1.
What is the InChIKey of N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is DSVKQRLTFWLLHW-YHZBMZHBSA-N. The full InChI is InChI=1S/C23H35F3N4O8/c1-21(2)36-18-17(30-16-12-28-11-15(29-16)23(24,25)26)20-35-14-22(38-20,19(18)37-21)13-34-10-9-33-8-7-32-6-5-31-4-3-27/h11-12,17-20H,3-10,13-14,27H2,1-2H3,(H,29,30)/t17-,18-,19-,20+,22+/m1/s1.
What are the key properties of N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 552.55 g/mol, XLogP of 0.95, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 167221978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).