2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide

C23H20F3N3O5 — CID 154399646

IUPAC2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
SMILESCc1c([N+](=O)[O-])ccc2c1C(N1Cc3ccccc3C1=O)=C(N(C)C(=O)C(F)(F)F)C(C)(C)O2
InChIInChI=1S/C23H20F3N3O5/c1-12-15(29(32)33)9-10-16-17(12)18(28-11-13-7-5-6-8-14(13)20(28)30)19(22(2,3)34-16)27(4)21(31)23(24,25)26/h5-10H,11H2,1-4H3
InChIKeyHJGWAVWRVMXKHU-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.42
Rot. Bonds3

About 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide

2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide (PubChem CID 154399646) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
PubChem CID154399646
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
SMILESCc1c([N+](=O)[O-])ccc2c1C(N1Cc3ccccc3C1=O)=C(N(C)C(=O)C(F)(F)F)C(C)(C)O2
InChIInChI=1S/C23H20F3N3O5/c1-12-15(29(32)33)9-10-16-17(12)18(28-11-13-7-5-6-8-14(13)20(28)30)19(22(2,3)34-16)27(4)21(31)23(24,25)26/h5-10H,11H2,1-4H3
InChIKeyHJGWAVWRVMXKHU-UHFFFAOYSA-N
XLogP4.42
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide (CID 154399646) is 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide is Cc1c([N+](=O)[O-])ccc2c1C(N1Cc3ccccc3C1=O)=C(N(C)C(=O)C(F)(F)F)C(C)(C)O2.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
The InChIKey is HJGWAVWRVMXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-12-15(29(32)33)9-10-16-17(12)18(28-11-13-7-5-6-8-14(13)20(28)30)19(22(2,3)34-16)27(4)21(31)23(24,25)26/h5-10H,11H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide has a molecular weight of 475.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide is sourced from PubChem (CID 154399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).