1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

C25H23F6N3O4 — CID 44536907

IUPAC1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(CCNCc2ccccc2)cc1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F3N3O2.C2HF3O2/c24-23(25,26)31-21-12-10-20(11-13-21)29-22(30)28-19-8-6-17(7-9-19)14-15-27-16-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-13,27H,14-16H2,(H2,28,29,30);(H,6,7)
InChIKeyFLOAEXVEDKJNPJ-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.19
Rot. Bonds8

About 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536907) has the molecular formula C25H23F6N3O4 and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536907
Molecular FormulaC25H23F6N3O4
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC Name1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(CCNCc2ccccc2)cc1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F3N3O2.C2HF3O2/c24-23(25,26)31-21-12-10-20(11-13-21)29-22(30)28-19-8-6-17(7-9-19)14-15-27-16-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-13,27H,14-16H2,(H2,28,29,30);(H,6,7)
InChIKeyFLOAEXVEDKJNPJ-UHFFFAOYSA-N
XLogP6.19
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.19
H-Bond Donors ≤ 54
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-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536907) is 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(CCNCc2ccccc2)cc1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FLOAEXVEDKJNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2.C2HF3O2/c24-23(25,26)31-21-12-10-20(11-13-21)29-22(30)28-19-8-6-17(7-9-19)14-15-27-16-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-13,27H,14-16H2,(H2,28,29,30);(H,6,7).
What are the key properties of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 543.46 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).