N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide

C24H17F3N2O4 — CID 22981061

IUPACN-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(NC(=O)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)23(32)28-17-10-11-20(33-14-15-6-2-1-3-7-15)16(12-17)13-29-21(30)18-8-4-5-9-19(18)22(29)31/h1-12H,13-14H2,(H,28,32)
InChIKeyDDCSLLFYDWYNDX-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.56
Rot. Bonds6

About N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide

N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 22981061) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID22981061
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC NameN-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(NC(=O)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)23(32)28-17-10-11-20(33-14-15-6-2-1-3-7-15)16(12-17)13-29-21(30)18-8-4-5-9-19(18)22(29)31/h1-12H,13-14H2,(H,28,32)
InChIKeyDDCSLLFYDWYNDX-UHFFFAOYSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide (CID 22981061) is N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide is O=C1c2ccccc2C(=O)N1Cc1cc(NC(=O)C(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is DDCSLLFYDWYNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)23(32)28-17-10-11-20(33-14-15-6-2-1-3-7-15)16(12-17)13-29-21(30)18-8-4-5-9-19(18)22(29)31/h1-12H,13-14H2,(H,28,32).
What are the key properties of N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide?
N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 454.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22981061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).