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

C26H29FN2O — CID 42697504

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H29FN2O/c1-19(21-9-6-5-7-10-21)29(25(30)28-24-12-8-11-23(27)17-24)18-20-13-15-22(16-14-20)26(2,3)4/h5-17,19H,18H2,1-4H3,(H,28,30)
InChIKeyUIXAAXHBTKYVLX-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.92
Rot. Bonds5

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

1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea (PubChem CID 42697504) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
PubChem CID42697504
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H29FN2O/c1-19(21-9-6-5-7-10-21)29(25(30)28-24-12-8-11-23(27)17-24)18-20-13-15-22(16-14-20)26(2,3)4/h5-17,19H,18H2,1-4H3,(H,28,30)
InChIKeyUIXAAXHBTKYVLX-UHFFFAOYSA-N
XLogP6.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
3-[(3-fluorophenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-phenylethyl)propanamide
CID 42702942
1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-phenylurea
CID 3590389
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42725116
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
6-N-benzyl-2-N-(3-fluorophenyl)-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109099326
1-[(4-tert-butylphenyl)methyl]-1-(1,2-diphenylethyl)-3-(4-methoxyphenyl)urea
CID 42697609

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea (CID 42697504) is 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea is CC(c1ccccc1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea?
The InChIKey is UIXAAXHBTKYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-19(21-9-6-5-7-10-21)29(25(30)28-24-12-8-11-23(27)17-24)18-20-13-15-22(16-14-20)26(2,3)4/h5-17,19H,18H2,1-4H3,(H,28,30).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea?
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea has a molecular weight of 404.53 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea is sourced from PubChem (CID 42697504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).