1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C22H18ClF3N4O4 — CID 44538830

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18ClF3N4O4/c23-15-4-2-13(22(24,25)26)8-16(15)28-21(34)27-9-11-1-3-14-12(7-11)10-30(20(14)33)17-5-6-18(31)29-19(17)32/h1-4,7-8,17H,5-6,9-10H2,(H2,27,28,34)(H,29,31,32)
InChIKeyARQSKXAENUVWJN-UHFFFAOYSA-N
MW494.86 g/mol
LogP3.44
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 44538830) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID44538830
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18ClF3N4O4/c23-15-4-2-13(22(24,25)26)8-16(15)28-21(34)27-9-11-1-3-14-12(7-11)10-30(20(14)33)17-5-6-18(31)29-19(17)32/h1-4,7-8,17H,5-6,9-10H2,(H2,27,28,34)(H,29,31,32)
InChIKeyARQSKXAENUVWJN-UHFFFAOYSA-N
XLogP3.44
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 44538830) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is ARQSKXAENUVWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c23-15-4-2-13(22(24,25)26)8-16(15)28-21(34)27-9-11-1-3-14-12(7-11)10-30(20(14)33)17-5-6-18(31)29-19(17)32/h1-4,7-8,17H,5-6,9-10H2,(H2,27,28,34)(H,29,31,32).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 494.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 44538830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).