1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea

C26H34ClF3N2O — CID 154173929

IUPAC1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
SMILESCCCCCCCN(Cc1ccc(CCCC)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H34ClF3N2O/c1-3-5-7-8-9-17-32(19-21-13-11-20(12-14-21)10-6-4-2)25(33)31-24-16-15-22(27)18-23(24)26(28,29)30/h11-16,18H,3-10,17,19H2,1-2H3,(H,31,33)
InChIKeyIJBHBTJBBNENLV-UHFFFAOYSA-N
MW483.02 g/mol
LogP8.71
Rot. Bonds12

About 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea

1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea (PubChem CID 154173929) has the molecular formula C26H34ClF3N2O and a molecular weight of 483.02 g/mol. Its IUPAC name is 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea.

Molecular Properties

Compound Name1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
PubChem CID154173929
Molecular FormulaC26H34ClF3N2O
Molecular Weight483.02 g/mol
Exact Mass482.23
IUPAC Name1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
SMILESCCCCCCCN(Cc1ccc(CCCC)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H34ClF3N2O/c1-3-5-7-8-9-17-32(19-21-13-11-20(12-14-21)10-6-4-2)25(33)31-24-16-15-22(27)18-23(24)26(28,29)30/h11-16,18H,3-10,17,19H2,1-2H3,(H,31,33)
InChIKeyIJBHBTJBBNENLV-UHFFFAOYSA-N
XLogP8.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
CID 157270452
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
3-[acetyl(butyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 113115887
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
CID 108988898
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
CID 15137610
N',N'-dibenzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]oxamide
CID 108523701
N'-benzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(2-hydroxyethyl)oxamide
CID 108523839

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea?
The IUPAC name of 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea (CID 154173929) is 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea.
What is the SMILES notation for 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea?
The canonical SMILES for 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea is CCCCCCCN(Cc1ccc(CCCC)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea?
The InChIKey is IJBHBTJBBNENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N2O/c1-3-5-7-8-9-17-32(19-21-13-11-20(12-14-21)10-6-4-2)25(33)31-24-16-15-22(27)18-23(24)26(28,29)30/h11-16,18H,3-10,17,19H2,1-2H3,(H,31,33).
What are the key properties of 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea?
1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea has a molecular weight of 483.02 g/mol, XLogP of 8.71, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea is sourced from PubChem (CID 154173929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).