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

C22H29F3N2O4 — CID 127022623

IUPACN-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3COC[C@]3(CNC(=O)C3CCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-15-4-2-5-16(8-15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)17-6-3-7-17;3-2(4,5)1(6)7/h2,4-5,8,17-18H,3,6-7,9-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyCNEYSJRRFGPCIX-VDWUQFQWSA-N
MW442.48 g/mol
LogP2.99
Rot. Bonds5

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

N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022623) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022623
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC NameN-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3COC[C@]3(CNC(=O)C3CCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-15-4-2-5-16(8-15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)17-6-3-7-17;3-2(4,5)1(6)7/h2,4-5,8,17-18H,3,6-7,9-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyCNEYSJRRFGPCIX-VDWUQFQWSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 127022623) is N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C[C@@H]3COC[C@]3(CNC(=O)C3CCC3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CNEYSJRRFGPCIX-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-15-4-2-5-16(8-15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)17-6-3-7-17;3-2(4,5)1(6)7/h2,4-5,8,17-18H,3,6-7,9-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).