1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid

C26H28F3N3O4 — CID 44533671

IUPAC1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1cccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-27(2)16-7-17-29-23-11-6-10-22(18-23)26-24(28)25-21-14-12-20(13-15-21)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,25,26,28);(H,6,7)
InChIKeyOQZKECJGUBLVOA-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.96
Rot. Bonds8

About 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44533671) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID44533671
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1cccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-27(2)16-7-17-29-23-11-6-10-22(18-23)26-24(28)25-21-14-12-20(13-15-21)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,25,26,28);(H,6,7)
InChIKeyOQZKECJGUBLVOA-UHFFFAOYSA-N
XLogP5.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid (CID 44533671) is 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid is CN(C)CCCOc1cccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is OQZKECJGUBLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C2HF3O2/c1-27(2)16-7-17-29-23-11-6-10-22(18-23)26-24(28)25-21-14-12-20(13-15-21)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,25,26,28);(H,6,7).
What are the key properties of 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).