1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

C22H18ClF3N4O4 — CID 91391978

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H18ClF3N4O4/c23-16-8-13(2-4-15(16)22(24,25)26)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/h1-4,7-8,10,17,33H,5-6,9H2,(H2,27,28,34)(H,29,31,32)
InChIKeyBVNSVFZVNBZNEL-UHFFFAOYSA-N
MW494.86 g/mol
LogP4.32
Rot. Bonds4

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (PubChem CID 91391978) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
PubChem CID91391978
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H18ClF3N4O4/c23-16-8-13(2-4-15(16)22(24,25)26)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/h1-4,7-8,10,17,33H,5-6,9H2,(H2,27,28,34)(H,29,31,32)
InChIKeyBVNSVFZVNBZNEL-UHFFFAOYSA-N
XLogP4.32
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91280982
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91180408
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91413026
2-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91539022
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 90712002
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 91394305
3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide
CID 91537729
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-ethylsulfonylbenzamide
CID 90871517
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (CID 91391978) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)ccc3c2O)C(=O)N1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The InChIKey is BVNSVFZVNBZNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c23-16-8-13(2-4-15(16)22(24,25)26)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/h1-4,7-8,10,17,33H,5-6,9H2,(H2,27,28,34)(H,29,31,32).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea has a molecular weight of 494.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is sourced from PubChem (CID 91391978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).