1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

C26H24F3N5O — CID 10838397

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESCN(C)c1ccc(CN(Cc2cccc(-c3ccn[nH]3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C26H24F3N5O/c1-33(2)21-8-6-17(7-9-21)15-34(26(35)31-25-22(28)13-20(27)14-23(25)29)16-18-4-3-5-19(12-18)24-10-11-30-32-24/h3-14H,15-16H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyYKPWIOMOALIGCF-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.79
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 10838397) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID10838397
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESCN(C)c1ccc(CN(Cc2cccc(-c3ccn[nH]3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C26H24F3N5O/c1-33(2)21-8-6-17(7-9-21)15-34(26(35)31-25-22(28)13-20(27)14-23(25)29)16-18-4-3-5-19(12-18)24-10-11-30-32-24/h3-14H,15-16H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyYKPWIOMOALIGCF-UHFFFAOYSA-N
XLogP5.79
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (CID 10838397) is 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is CN(C)c1ccc(CN(Cc2cccc(-c3ccn[nH]3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is YKPWIOMOALIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O/c1-33(2)21-8-6-17(7-9-21)15-34(26(35)31-25-22(28)13-20(27)14-23(25)29)16-18-4-3-5-19(12-18)24-10-11-30-32-24/h3-14H,15-16H2,1-2H3,(H,30,32)(H,31,35).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 479.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 10838397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).