1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione

C19H18F4IN3O2 — CID 58994159

IUPAC1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)cc1I
InChIInChI=1S/C19H18F4IN3O2/c20-14-6-11(19(21,22)23)2-3-13(14)18-7-12(18)8-26(10-18)4-1-5-27-9-15(24)16(28)25-17(27)29/h2-3,6,9,12H,1,4-5,7-8,10H2,(H,25,28,29)/t12-,18-/m0/s1
InChIKeyNDUJWRYUKNKPLF-SGTLLEGYSA-N
MW523.27 g/mol
LogP2.96
Rot. Bonds5

About 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione

1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione (PubChem CID 58994159) has the molecular formula C19H18F4IN3O2 and a molecular weight of 523.27 g/mol. Its IUPAC name is 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione
PubChem CID58994159
Molecular FormulaC19H18F4IN3O2
Molecular Weight523.27 g/mol
Exact Mass523.04
IUPAC Name1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)cc1I
InChIInChI=1S/C19H18F4IN3O2/c20-14-6-11(19(21,22)23)2-3-13(14)18-7-12(18)8-26(10-18)4-1-5-27-9-15(24)16(28)25-17(27)29/h2-3,6,9,12H,1,4-5,7-8,10H2,(H,25,28,29)/t12-,18-/m0/s1
InChIKeyNDUJWRYUKNKPLF-SGTLLEGYSA-N
XLogP2.96
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione (CID 58994159) is 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)cc1I.
What is the InChIKey of 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is NDUJWRYUKNKPLF-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H18F4IN3O2/c20-14-6-11(19(21,22)23)2-3-13(14)18-7-12(18)8-26(10-18)4-1-5-27-9-15(24)16(28)25-17(27)29/h2-3,6,9,12H,1,4-5,7-8,10H2,(H,25,28,29)/t12-,18-/m0/s1.
What are the key properties of 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione?
1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 523.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 58994159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).