N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 155844153

IUPACN-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC4CC4)CO[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-14-3-4-15(2)17(7-14)10-23-11-19-18(13-25-20(19)12-23)9-22-21(24)8-16-5-6-16;3-2(4,5)1(6)7/h3-4,7,16,18-20H,5-6,8-13H2,1-2H3,(H,22,24);(H,6,7)/t18-,19-,20-;/m1./s1
InChIKeyUKQBEAFNXGWEEL-DEXIKXDTSA-N
MW456.51 g/mol
LogP3.30
Rot. Bonds6

About N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155844153) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155844153
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC4CC4)CO[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-14-3-4-15(2)17(7-14)10-23-11-19-18(13-25-20(19)12-23)9-22-21(24)8-16-5-6-16;3-2(4,5)1(6)7/h3-4,7,16,18-20H,5-6,8-13H2,1-2H3,(H,22,24);(H,6,7)/t18-,19-,20-;/m1./s1
InChIKeyUKQBEAFNXGWEEL-DEXIKXDTSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155844153) is N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC4CC4)CO[C@@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UKQBEAFNXGWEEL-DEXIKXDTSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-14-3-4-15(2)17(7-14)10-23-11-19-18(13-25-20(19)12-23)9-22-21(24)8-16-5-6-16;3-2(4,5)1(6)7/h3-4,7,16,18-20H,5-6,8-13H2,1-2H3,(H,22,24);(H,6,7)/t18-,19-,20-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-[(2,5-dimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).