N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 127023850

IUPACN-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@]12COC[C@H]1CN(CC1CCOCC1)C2)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-19(17-4-2-1-3-5-17)21-13-20-14-22(11-18(20)12-25-15-20)10-16-6-8-24-9-7-16;3-2(4,5)1(6)7/h1-5,16,18H,6-15H2,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyLCIHZDJUEQEFHX-VDWUQFQWSA-N
MW458.48 g/mol
LogP2.42
Rot. Bonds5

About N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 127023850) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID127023850
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC NameN-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@]12COC[C@H]1CN(CC1CCOCC1)C2)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-19(17-4-2-1-3-5-17)21-13-20-14-22(11-18(20)12-25-15-20)10-16-6-8-24-9-7-16;3-2(4,5)1(6)7/h1-5,16,18H,6-15H2,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyLCIHZDJUEQEFHX-VDWUQFQWSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 127023850) is N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NC[C@]12COC[C@H]1CN(CC1CCOCC1)C2)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LCIHZDJUEQEFHX-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c23-19(17-4-2-1-3-5-17)21-13-20-14-22(11-18(20)12-25-15-20)10-16-6-8-24-9-7-16;3-2(4,5)1(6)7/h1-5,16,18H,6-15H2,(H,21,23);(H,6,7)/t18-,20+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).