1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea

C18H17Cl3FN3O2 — CID 134112760

IUPAC1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl3FN3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27)
InChIKeyRHCFRNRRZISIQG-UHFFFAOYSA-N
MW432.71 g/mol
LogP5.76
Rot. Bonds2

About 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea

1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea (PubChem CID 134112760) has the molecular formula C18H17Cl3FN3O2 and a molecular weight of 432.71 g/mol. Its IUPAC name is 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea
PubChem CID134112760
Molecular FormulaC18H17Cl3FN3O2
Molecular Weight432.71 g/mol
Exact Mass431.04
IUPAC Name1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl3FN3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27)
InChIKeyRHCFRNRRZISIQG-UHFFFAOYSA-N
XLogP5.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea (CID 134112760) is 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea is CC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea?
The InChIKey is RHCFRNRRZISIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3FN3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27).
What are the key properties of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea?
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea has a molecular weight of 432.71 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 134112760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).