3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea

C28H32F2N4O — CID 91174528

IUPAC3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)C)c1cccc(F)c1
InChIInChI=1S/C28H32F2N4O/c1-28-16-19(17-31)26(32-24-11-9-22(29)10-12-24)15-21(28)8-7-20(28)14-25(33-27(35)34(2)3)18-5-4-6-23(30)13-18/h4-6,9-13,15,17,19-20,25,31H,7-8,14,16H2,1-3H3,(H,33,35)/b31-17+,32-26+
InChIKeySJWOYKWMYZMWKR-YTAFMYEYSA-N
MW478.59 g/mol
LogP6.45
Rot. Bonds6

About 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea

3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea (PubChem CID 91174528) has the molecular formula C28H32F2N4O and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea
PubChem CID91174528
Molecular FormulaC28H32F2N4O
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)C)c1cccc(F)c1
InChIInChI=1S/C28H32F2N4O/c1-28-16-19(17-31)26(32-24-11-9-22(29)10-12-24)15-21(28)8-7-20(28)14-25(33-27(35)34(2)3)18-5-4-6-23(30)13-18/h4-6,9-13,15,17,19-20,25,31H,7-8,14,16H2,1-3H3,(H,33,35)/b31-17+,32-26+
InChIKeySJWOYKWMYZMWKR-YTAFMYEYSA-N
XLogP6.45
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea (CID 91174528) is 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)C)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea?
The InChIKey is SJWOYKWMYZMWKR-YTAFMYEYSA-N. The full InChI is InChI=1S/C28H32F2N4O/c1-28-16-19(17-31)26(32-24-11-9-22(29)10-12-24)15-21(28)8-7-20(28)14-25(33-27(35)34(2)3)18-5-4-6-23(30)13-18/h4-6,9-13,15,17,19-20,25,31H,7-8,14,16H2,1-3H3,(H,33,35)/b31-17+,32-26+.
What are the key properties of 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea?
3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea has a molecular weight of 478.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 91174528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).