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

C19H25F4N3O4 — CID 155826612

IUPAC3-[(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
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)17(22)19-14-11-21(15-4-3-9-23-16(14)15)10-12-5-7-13(18)8-6-12;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyNBNSLKAUTRAAON-UDHFTORSSA-N
MW435.42 g/mol
LogP2.46
Rot. Bonds3

About 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

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 (PubChem CID 155826612) has the molecular formula C19H25F4N3O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155826612
Molecular FormulaC19H25F4N3O4
Molecular Weight435.42 g/mol
Exact Mass435.18
IUPAC Name3-[(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
SMILESCN(C)C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)17(22)19-14-11-21(15-4-3-9-23-16(14)15)10-12-5-7-13(18)8-6-12;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyNBNSLKAUTRAAON-UDHFTORSSA-N
XLogP2.46
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NBNSLKAUTRAAON-UDHFTORSSA-N. The full InChI is InChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)17(22)19-14-11-21(15-4-3-9-23-16(14)15)10-12-5-7-13(18)8-6-12;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 435.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155826612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).