[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea

C25H22F3N3O4 — CID 71176767

IUPAC[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea
SMILESCOCC(CN1Cc2cc(O)ccc2C1=O)(NC(N)=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-35-13-25(30-24(29)34,12-31-11-16-8-18(32)6-7-19(16)23(31)33)17-4-2-14(3-5-17)15-9-20(26)22(28)21(27)10-15/h2-10,32H,11-13H2,1H3,(H3,29,30,34)
InChIKeyPAKJUMVVFMEWEQ-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.64
Rot. Bonds7

About [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea

[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea (PubChem CID 71176767) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea
PubChem CID71176767
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea
SMILESCOCC(CN1Cc2cc(O)ccc2C1=O)(NC(N)=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-35-13-25(30-24(29)34,12-31-11-16-8-18(32)6-7-19(16)23(31)33)17-4-2-14(3-5-17)15-9-20(26)22(28)21(27)10-15/h2-10,32H,11-13H2,1H3,(H3,29,30,34)
InChIKeyPAKJUMVVFMEWEQ-UHFFFAOYSA-N
XLogP3.64
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea?
The IUPAC name of [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea (CID 71176767) is [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea.
What is the SMILES notation for [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea?
The canonical SMILES for [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea is COCC(CN1Cc2cc(O)ccc2C1=O)(NC(N)=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea?
The InChIKey is PAKJUMVVFMEWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-35-13-25(30-24(29)34,12-31-11-16-8-18(32)6-7-19(16)23(31)33)17-4-2-14(3-5-17)15-9-20(26)22(28)21(27)10-15/h2-10,32H,11-13H2,1H3,(H3,29,30,34).
What are the key properties of [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea?
[1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea has a molecular weight of 485.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-3-methoxy-2-[4-(3,4,5-trifluorophenyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 71176767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).