1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

C18H16Cl3F2N3O2 — CID 134103965

IUPAC1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl3F2N3O2/c1-18(2,3)26(16(27)9-6-11(19)15(21)12(20)7-9)25-17(28)24-14-8-10(22)4-5-13(14)23/h4-8H,1-3H3,(H2,24,25,28)
InChIKeyBHHIBWSWRJZGCS-UHFFFAOYSA-N
MW450.70 g/mol
LogP5.90
Rot. Bonds2

About 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (PubChem CID 134103965) has the molecular formula C18H16Cl3F2N3O2 and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
PubChem CID134103965
Molecular FormulaC18H16Cl3F2N3O2
Molecular Weight450.70 g/mol
Exact Mass449.03
IUPAC Name1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl3F2N3O2/c1-18(2,3)26(16(27)9-6-11(19)15(21)12(20)7-9)25-17(28)24-14-8-10(22)4-5-13(14)23/h4-8H,1-3H3,(H2,24,25,28)
InChIKeyBHHIBWSWRJZGCS-UHFFFAOYSA-N
XLogP5.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (CID 134103965) is 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is CC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The InChIKey is BHHIBWSWRJZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F2N3O2/c1-18(2,3)26(16(27)9-6-11(19)15(21)12(20)7-9)25-17(28)24-14-8-10(22)4-5-13(14)23/h4-8H,1-3H3,(H2,24,25,28).
What are the key properties of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?
1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea has a molecular weight of 450.70 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 134103965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).