1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H22F3N3O2 — CID 11662179

IUPAC1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCCc2ccccc21
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)32-19-14-12-18(13-15-19)28-23(31)29-20-9-2-4-11-22(20)30-16-6-5-8-17-7-1-3-10-21(17)30/h1-4,7,9-15H,5-6,8,16H2,(H2,28,29,31)
InChIKeyQFFJSBMLUIUWDZ-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.70
Rot. Bonds4

About 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11662179) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11662179
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCCc2ccccc21
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)32-19-14-12-18(13-15-19)28-23(31)29-20-9-2-4-11-22(20)30-16-6-5-8-17-7-1-3-10-21(17)30/h1-4,7,9-15H,5-6,8,16H2,(H2,28,29,31)
InChIKeyQFFJSBMLUIUWDZ-UHFFFAOYSA-N
XLogP6.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11662179) is 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCCc2ccccc21.
What is the InChIKey of 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is QFFJSBMLUIUWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)32-19-14-12-18(13-15-19)28-23(31)29-20-9-2-4-11-22(20)30-16-6-5-8-17-7-1-3-10-21(17)30/h1-4,7,9-15H,5-6,8,16H2,(H2,28,29,31).
What are the key properties of 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 441.45 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11662179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).