N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide

C21H35F3N2O8 — CID 174154824

IUPACN-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3CC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1
InChIInChI=1S/C21H35F3N2O8/c1-19(2)33-16-15(26-18(27)21(22,23)24)14-3-4-20(32-14,17(16)34-19)13-31-12-11-30-10-9-29-8-7-28-6-5-25/h14-17H,3-13,25H2,1-2H3,(H,26,27)/t14-,15+,16-,17-,20-/m1/s1
InChIKeyYSWHQWPFJJHUDS-QRXRQMIZSA-N
MW500.51 g/mol
LogP0.51
Rot. Bonds14

About N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide

N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 174154824) has the molecular formula C21H35F3N2O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide
PubChem CID174154824
Molecular FormulaC21H35F3N2O8
Molecular Weight500.51 g/mol
Exact Mass500.23
IUPAC NameN-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3CC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1
InChIInChI=1S/C21H35F3N2O8/c1-19(2)33-16-15(26-18(27)21(22,23)24)14-3-4-20(32-14,17(16)34-19)13-31-12-11-30-10-9-29-8-7-28-6-5-25/h14-17H,3-13,25H2,1-2H3,(H,26,27)/t14-,15+,16-,17-,20-/m1/s1
InChIKeyYSWHQWPFJJHUDS-QRXRQMIZSA-N
XLogP0.51
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide (CID 174154824) is N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3CC[C@](COCCOCCOCCOCCN)(O3)[C@@H]2O1.
What is the InChIKey of N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YSWHQWPFJJHUDS-QRXRQMIZSA-N. The full InChI is InChI=1S/C21H35F3N2O8/c1-19(2)33-16-15(26-18(27)21(22,23)24)14-3-4-20(32-14,17(16)34-19)13-31-12-11-30-10-9-29-8-7-28-6-5-25/h14-17H,3-13,25H2,1-2H3,(H,26,27)/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 500.51 g/mol, XLogP of 0.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174154824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).