1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea

C36H27F3N4O3 — CID 139944013

IUPAC1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C36H27F3N4O3/c37-36(38,39)29-15-17-30(18-16-29)41-35(46)42(22-26-4-3-19-40-20-26)21-24-7-11-27(12-8-24)28-13-9-25(10-14-28)23-43-33(44)31-5-1-2-6-32(31)34(43)45/h1-20H,21-23H2,(H,41,46)
InChIKeyFAQIUIMXWIOOSB-UHFFFAOYSA-N
MW620.63 g/mol
LogP7.80
Rot. Bonds8

About 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 139944013) has the molecular formula C36H27F3N4O3 and a molecular weight of 620.63 g/mol. Its IUPAC name is 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID139944013
Molecular FormulaC36H27F3N4O3
Molecular Weight620.63 g/mol
Exact Mass620.20
IUPAC Name1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C36H27F3N4O3/c37-36(38,39)29-15-17-30(18-16-29)41-35(46)42(22-26-4-3-19-40-20-26)21-24-7-11-27(12-8-24)28-13-9-25(10-14-28)23-43-33(44)31-5-1-2-6-32(31)34(43)45/h1-20H,21-23H2,(H,41,46)
InChIKeyFAQIUIMXWIOOSB-UHFFFAOYSA-N
XLogP7.80
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 78770926
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121085047
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-[(1-benzylimidazol-2-yl)methyl]-1-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42818883
ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid
CID 142451107

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 139944013) is 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1)Cc1cccnc1.
What is the InChIKey of 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FAQIUIMXWIOOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N4O3/c37-36(38,39)29-15-17-30(18-16-29)41-35(46)42(22-26-4-3-19-40-20-26)21-24-7-11-27(12-8-24)28-13-9-25(10-14-28)23-43-33(44)31-5-1-2-6-32(31)34(43)45/h1-20H,21-23H2,(H,41,46).
What are the key properties of 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 620.63 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139944013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).