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

C20H23F2N3O2 — CID 134103992

IUPAC1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(F)cc2F)C(C)(C)C)c1
InChIInChI=1S/C20H23F2N3O2/c1-12-8-13(2)10-14(9-12)18(26)25(20(3,4)5)24-19(27)23-17-7-6-15(21)11-16(17)22/h6-11H,1-5H3,(H2,23,24,27)
InChIKeyLCMZFMUMXBAPSI-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.56
Rot. Bonds2

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

1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea (PubChem CID 134103992) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea
PubChem CID134103992
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(F)cc2F)C(C)(C)C)c1
InChIInChI=1S/C20H23F2N3O2/c1-12-8-13(2)10-14(9-12)18(26)25(20(3,4)5)24-19(27)23-17-7-6-15(21)11-16(17)22/h6-11H,1-5H3,(H2,23,24,27)
InChIKeyLCMZFMUMXBAPSI-UHFFFAOYSA-N
XLogP4.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.56
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-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134093524
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-[benzoyl(tert-butyl)amino]-3-(2,4-dichlorophenyl)urea
CID 134114934
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
N-tert-butyl-2-[(2,4-difluorophenyl)carbamoylamino]acetamide
CID 17424278
N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
CID 3764163
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
N-tert-butyl-N'-(4-fluorobenzoyl)-4-methylbenzohydrazide
CID 23164438
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea (CID 134103992) is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea is Cc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(F)cc2F)C(C)(C)C)c1.
What is the InChIKey of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea?
The InChIKey is LCMZFMUMXBAPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12-8-13(2)10-14(9-12)18(26)25(20(3,4)5)24-19(27)23-17-7-6-15(21)11-16(17)22/h6-11H,1-5H3,(H2,23,24,27).
What are the key properties of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea?
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea has a molecular weight of 375.42 g/mol, XLogP of 4.56, 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-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 134103992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).