1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea

C27H26ClF2N3O2 — CID 11167908

IUPAC1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
SMILESCc1ccc(NC(=O)NC2CCCCC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C27H26ClF2N3O2/c1-16-7-9-19(33-27(35)32-18-5-3-2-4-6-18)14-22(16)26(34)21-11-10-20(15-23(21)28)31-25-12-8-17(29)13-24(25)30/h7-15,18,31H,2-6H2,1H3,(H2,32,33,35)
InChIKeyDXGHYSHCFFXHIW-UHFFFAOYSA-N
MW497.97 g/mol
LogP7.36
Rot. Bonds6

About 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea

1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea (PubChem CID 11167908) has the molecular formula C27H26ClF2N3O2 and a molecular weight of 497.97 g/mol. Its IUPAC name is 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
PubChem CID11167908
Molecular FormulaC27H26ClF2N3O2
Molecular Weight497.97 g/mol
Exact Mass497.17
IUPAC Name1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
SMILESCc1ccc(NC(=O)NC2CCCCC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C27H26ClF2N3O2/c1-16-7-9-19(33-27(35)32-18-5-3-2-4-6-18)14-22(16)26(34)21-11-10-20(15-23(21)28)31-25-12-8-17(29)13-24(25)30/h7-15,18,31H,2-6H2,1H3,(H2,32,33,35)
InChIKeyDXGHYSHCFFXHIW-UHFFFAOYSA-N
XLogP7.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
CID 89061321
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea?
The IUPAC name of 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea (CID 11167908) is 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea is Cc1ccc(NC(=O)NC2CCCCC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea?
The InChIKey is DXGHYSHCFFXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c1-16-7-9-19(33-27(35)32-18-5-3-2-4-6-18)14-22(16)26(34)21-11-10-20(15-23(21)28)31-25-12-8-17(29)13-24(25)30/h7-15,18,31H,2-6H2,1H3,(H2,32,33,35).
What are the key properties of 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea?
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea has a molecular weight of 497.97 g/mol, XLogP of 7.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea is sourced from PubChem (CID 11167908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).