3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea

C24H32ClF3N4O2 — CID 157270452

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
SMILESCCCCCCCN(CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.NC(N)=O
InChIInChI=1S/C23H28ClF3N2O.CH4N2O/c1-2-3-4-5-9-15-29(16-14-18-10-7-6-8-11-18)22(30)28-21-13-12-19(24)17-20(21)23(25,26)27;2-1(3)4/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H,28,30);(H4,2,3,4)
InChIKeyAYLZFPCFEAWXTR-UHFFFAOYSA-N
MW500.99 g/mol
LogP6.43
Rot. Bonds10

About 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea (PubChem CID 157270452) has the molecular formula C24H32ClF3N4O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
PubChem CID157270452
Molecular FormulaC24H32ClF3N4O2
Molecular Weight500.99 g/mol
Exact Mass500.22
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
SMILESCCCCCCCN(CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.NC(N)=O
InChIInChI=1S/C23H28ClF3N2O.CH4N2O/c1-2-3-4-5-9-15-29(16-14-18-10-7-6-8-11-18)22(30)28-21-13-12-19(24)17-20(21)23(25,26)27;2-1(3)4/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H,28,30);(H4,2,3,4)
InChIKeyAYLZFPCFEAWXTR-UHFFFAOYSA-N
XLogP6.43
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea (CID 157270452) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea is CCCCCCCN(CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.NC(N)=O.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea?
The InChIKey is AYLZFPCFEAWXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N2O.CH4N2O/c1-2-3-4-5-9-15-29(16-14-18-10-7-6-8-11-18)22(30)28-21-13-12-19(24)17-20(21)23(25,26)27;2-1(3)4/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H,28,30);(H4,2,3,4).
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea?
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea has a molecular weight of 500.99 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea is sourced from PubChem (CID 157270452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).