1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea

C29H27FN2O — CID 42709355

IUPAC1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCc1cccc(C)c1NC(=O)N(Cc1ccc(F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27FN2O/c1-21-10-9-11-22(2)27(21)31-29(33)32(20-23-16-18-26(30)19-17-23)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,28H,20H2,1-2H3,(H,31,33)
InChIKeyPZKMDJCDHLKSNT-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.27
Rot. Bonds6

About 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea

1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 42709355) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea
PubChem CID42709355
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCc1cccc(C)c1NC(=O)N(Cc1ccc(F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27FN2O/c1-21-10-9-11-22(2)27(21)31-29(33)32(20-23-16-18-26(30)19-17-23)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,28H,20H2,1-2H3,(H,31,33)
InChIKeyPZKMDJCDHLKSNT-UHFFFAOYSA-N
XLogP7.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzhydryl-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42709331
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4278791
N-(2,6-dimethylphenyl)-2-[[2-[(4-fluorophenyl)methyl-methylamino]acetyl]amino]acetamide
CID 9251811
benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67942795
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
N',N'-dibenzyl-N-(2,6-dimethylphenyl)oxamide
CID 108523708
N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(propylamino)ethyl]propanamide
CID 133238136
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-2-phenylacetamide
CID 133238329

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea (CID 42709355) is 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea is Cc1cccc(C)c1NC(=O)N(Cc1ccc(F)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is PZKMDJCDHLKSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c1-21-10-9-11-22(2)27(21)31-29(33)32(20-23-16-18-26(30)19-17-23)28(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,28H,20H2,1-2H3,(H,31,33).
What are the key properties of 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea?
1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 438.55 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 42709355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).