3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea

C22H20BrFN2O — CID 42657009

IUPAC3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrFN2O/c1-16(18-5-3-2-4-6-18)26(15-17-7-11-20(24)12-8-17)22(27)25-21-13-9-19(23)10-14-21/h2-14,16H,15H2,1H3,(H,25,27)
InChIKeyXMPHYXKMGFWHHI-UHFFFAOYSA-N
MW427.32 g/mol
LogP6.38
Rot. Bonds5

About 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea

3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea (PubChem CID 42657009) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
PubChem CID42657009
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC Name3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrFN2O/c1-16(18-5-3-2-4-6-18)26(15-17-7-11-20(24)12-8-17)22(27)25-21-13-9-19(23)10-14-21/h2-14,16H,15H2,1H3,(H,25,27)
InChIKeyXMPHYXKMGFWHHI-UHFFFAOYSA-N
XLogP6.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 42709355
(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689300
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
CID 42725637
3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)urea
CID 42706350
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
2-[(4-bromophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253204
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
CID 42699151
N-benzyl-N-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]benzamide
CID 41190592
3-[(4-bromophenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-morpholin-4-ylethyl)propanamide
CID 42703232

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea (CID 42657009) is 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea is CC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea?
The InChIKey is XMPHYXKMGFWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O/c1-16(18-5-3-2-4-6-18)26(15-17-7-11-20(24)12-8-17)22(27)25-21-13-9-19(23)10-14-21/h2-14,16H,15H2,1H3,(H,25,27).
What are the key properties of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea?
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea has a molecular weight of 427.32 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 42657009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).