1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H22F3N3O — CID 20928356

IUPAC1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-n2c(C)cc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C22H22F3N3O/c1-14-7-9-20(10-8-14)28-15(2)11-17(16(28)3)13-26-21(29)27-19-6-4-5-18(12-19)22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,29)
InChIKeyCQBYKAWVTQIBIC-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.74
Rot. Bonds4

About 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 20928356) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID20928356
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-n2c(C)cc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C22H22F3N3O/c1-14-7-9-20(10-8-14)28-15(2)11-17(16(28)3)13-26-21(29)27-19-6-4-5-18(12-19)22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,29)
InChIKeyCQBYKAWVTQIBIC-UHFFFAOYSA-N
XLogP5.74
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 20928533
ethyl 3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928441
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-(3,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928430
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 20928555
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91966996
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 20928356) is 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(-n2c(C)cc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CQBYKAWVTQIBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-14-7-9-20(10-8-14)28-15(2)11-17(16(28)3)13-26-21(29)27-19-6-4-5-18(12-19)22(23,24)25/h4-12H,13H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 401.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20928356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).