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

C22H29F3N2O4 — CID 127022624

IUPACN-[[(3aR,6aR)-5-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1C[C@@H]2COC[C@]2(CNC(=O)C2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-15-5-2-3-6-17(15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)16-7-4-8-16;3-2(4,5)1(6)7/h2-3,5-6,16,18H,4,7-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyUCKIMBSJVCCVMN-VDWUQFQWSA-N
MW442.48 g/mol
LogP2.99
Rot. Bonds5

About N-[[(3aR,6aR)-5-[(2-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-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022624) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-[(2-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-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022624
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC NameN-[[(3aR,6aR)-5-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1C[C@@H]2COC[C@]2(CNC(=O)C2CCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-15-5-2-3-6-17(15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)16-7-4-8-16;3-2(4,5)1(6)7/h2-3,5-6,16,18H,4,7-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1
InChIKeyUCKIMBSJVCCVMN-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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Related Compounds

N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide
CID 97420654
N-[[(3aR,6aR)-5-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide
CID 97420655
(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422366
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022214
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
CID 127022291
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 127022462
(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022620
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
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 127022625
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
N-[3-[(3aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11649527
N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11685279

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-[(2-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-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 127022624) is N-[[(3aR,6aR)-5-[(2-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-[(2-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-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1C[C@@H]2COC[C@]2(CNC(=O)C2CCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-[(2-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 UCKIMBSJVCCVMN-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-15-5-2-3-6-17(15)9-22-10-18-11-24-14-20(18,13-22)12-21-19(23)16-7-4-8-16;3-2(4,5)1(6)7/h2-3,5-6,16,18H,4,7-14H2,1H3,(H,21,23);(H,6,7)/t18-,20+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-[(2-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-[(2-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-[(2-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 127022624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).