1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea

C19H20ClF2N3O2 — CID 134093524

IUPAC1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESCc1cc(Cl)cc(C(=O)N(NC(=O)Nc2cc(F)ccc2F)C(C)(C)C)c1
InChIInChI=1S/C19H20ClF2N3O2/c1-11-7-12(9-13(20)8-11)17(26)25(19(2,3)4)24-18(27)23-16-10-14(21)5-6-15(16)22/h5-10H,1-4H3,(H2,23,24,27)
InChIKeyLZMYRXNCBUMLHV-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.90
Rot. Bonds2

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

1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea (PubChem CID 134093524) has the molecular formula C19H20ClF2N3O2 and a molecular weight of 395.84 g/mol. Its IUPAC name is 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea
PubChem CID134093524
Molecular FormulaC19H20ClF2N3O2
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea
SMILESCc1cc(Cl)cc(C(=O)N(NC(=O)Nc2cc(F)ccc2F)C(C)(C)C)c1
InChIInChI=1S/C19H20ClF2N3O2/c1-11-7-12(9-13(20)8-11)17(26)25(19(2,3)4)24-18(27)23-16-10-14(21)5-6-15(16)22/h5-10H,1-4H3,(H2,23,24,27)
InChIKeyLZMYRXNCBUMLHV-UHFFFAOYSA-N
XLogP4.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.90
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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Related Compounds

1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134103965
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea
CID 134112760
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea
CID 134103992
1-[cyclohexyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134090747
N-(2-bromo-5-fluorophenyl)-3-chloro-5-methylbenzamide
CID 103774481
1-[benzoyl(tert-butyl)amino]-3-(2,4-dichlorophenyl)urea
CID 134114934
1-[1-adamantyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134113326
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
2-[(3-chloro-5-methylbenzoyl)amino]-5-fluorobenzoic acid
CID 81314313
4-chloro-N-(2,5-difluorophenyl)benzamide
CID 2969912
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea (CID 134093524) is 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea is Cc1cc(Cl)cc(C(=O)N(NC(=O)Nc2cc(F)ccc2F)C(C)(C)C)c1.
What is the InChIKey of 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea?
The InChIKey is LZMYRXNCBUMLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O2/c1-11-7-12(9-13(20)8-11)17(26)25(19(2,3)4)24-18(27)23-16-10-14(21)5-6-15(16)22/h5-10H,1-4H3,(H2,23,24,27).
What are the key properties of 1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea?
1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea has a molecular weight of 395.84 g/mol, XLogP of 4.90, 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-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 134093524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).