3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155826670

IUPAC3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-21(2)18(23)20-15-12-22(16-7-4-8-24-17(15)16)11-14-6-3-5-13(9-14)10-19;3-2(4,5)1(6)7/h3,5-6,9,15-17H,4,7-8,11-12H2,1-2H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyYSGGTEQPZOQDDT-UATJXVQHSA-N
MW442.44 g/mol
LogP2.19
Rot. Bonds3

About 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155826670) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155826670
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-21(2)18(23)20-15-12-22(16-7-4-8-24-17(15)16)11-14-6-3-5-13(9-14)10-19;3-2(4,5)1(6)7/h3,5-6,9,15-17H,4,7-8,11-12H2,1-2H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyYSGGTEQPZOQDDT-UATJXVQHSA-N
XLogP2.19
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022934
N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 127023275
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97460275
3-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97460353
3-[(3R,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97460363
3-[(3S,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97461319
3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97461325
3-[(3R,3aS,7aS)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 125259871
3-[(3R,3aS,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 125263039
(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155826241
3-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155826612

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155826670) is 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is YSGGTEQPZOQDDT-UATJXVQHSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-21(2)18(23)20-15-12-22(16-7-4-8-24-17(15)16)11-14-6-3-5-13(9-14)10-19;3-2(4,5)1(6)7/h3,5-6,9,15-17H,4,7-8,11-12H2,1-2H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).