1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea

C18H17ClF3N3O2 — CID 140969480

IUPAC1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17ClF3N3O2/c1-18(2,3)25(24-16(26)10-4-6-11(19)7-5-10)17(27)23-13-9-8-12(20)14(21)15(13)22/h4-9H,1-3H3,(H,23,27)(H,24,26)
InChIKeyWQBNKYAPQSOWJK-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.73
Rot. Bonds2

About 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea

1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 140969480) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
PubChem CID140969480
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17ClF3N3O2/c1-18(2,3)25(24-16(26)10-4-6-11(19)7-5-10)17(27)23-13-9-8-12(20)14(21)15(13)22/h4-9H,1-3H3,(H,23,27)(H,24,26)
InChIKeyWQBNKYAPQSOWJK-UHFFFAOYSA-N
XLogP4.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.73
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-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea (CID 140969480) is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is WQBNKYAPQSOWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-18(2,3)25(24-16(26)10-4-6-11(19)7-5-10)17(27)23-13-9-8-12(20)14(21)15(13)22/h4-9H,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 399.80 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 140969480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).