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

C19H25F4N3O4 — CID 155824446

IUPAC3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-5-3-4-6-15(13)18;3-2(4,5)1(6)7/h3-6,14H,7-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,17+;/m1./s1
InChIKeyBZNRIOMKWYKBLZ-CVLQQERVSA-N
MW435.42 g/mol
LogP2.18
Rot. Bonds4

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

3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155824446) has the molecular formula C19H25F4N3O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155824446
Molecular FormulaC19H25F4N3O4
Molecular Weight435.42 g/mol
Exact Mass435.18
IUPAC Name3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-5-3-4-6-15(13)18;3-2(4,5)1(6)7/h3-6,14H,7-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,17+;/m1./s1
InChIKeyBZNRIOMKWYKBLZ-CVLQQERVSA-N
XLogP2.18
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(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
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
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023321
(3aR*,6aS*)-2-ethyl-5-{[(3-fluorobenzyl)amino]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56901799
(3aR*,6aS*)-2-ethyl-5-{[(2-fluorobenzyl)amino]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56905980
(3aR*,6aS*)-2-ethyl-5-{[(4-fluorobenzyl)amino]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56911492
(3aS*,6aS*)-2-(2,4-difluorobenzyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72844187
(3aS*,6aS*)-2-(3,4-difluorobenzyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889092
3-[[(3aR,6aR)-5-[(4-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420520
3-[[(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420524

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155824446) is 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is BZNRIOMKWYKBLZ-CVLQQERVSA-N. The full InChI is InChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)16(22)19-10-17-11-21(8-14(17)9-23-12-17)7-13-5-3-4-6-15(13)18;3-2(4,5)1(6)7/h3-6,14H,7-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 435.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).