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

C22H18F3N3O5 — CID 151185053

IUPAC2,2,2-trifluoro-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(NC(=O)C(F)(F)F)C(C)(C)O2
InChIInChI=1S/C22H18F3N3O5/c1-11-14(28(31)32)8-9-15-16(11)17(27-10-12-6-4-5-7-13(12)19(27)29)18(21(2,3)33-15)26-20(30)22(23,24)25/h4-9H,10H2,1-3H3,(H,26,30)
InChIKeyNFCMUVPQAWKKHS-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.08
Rot. Bonds3

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

2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide (PubChem CID 151185053) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-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-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
PubChem CID151185053
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name2,2,2-trifluoro-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(NC(=O)C(F)(F)F)C(C)(C)O2
InChIInChI=1S/C22H18F3N3O5/c1-11-14(28(31)32)8-9-15-16(11)17(27-10-12-6-4-5-7-13(12)19(27)29)18(21(2,3)33-15)26-20(30)22(23,24)25/h4-9H,10H2,1-3H3,(H,26,30)
InChIKeyNFCMUVPQAWKKHS-UHFFFAOYSA-N
XLogP4.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
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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Related Compounds

4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
2-[10-[4-Nitro-3-(trifluoromethyl)phenoxy]decyl]isoindole-1,3-dione
CID 49863983
N-(4-Ethoxy-phenyl)-3-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1115318
2-methoxy-N-(2-naphthalen-2-yloxyethyl)-5-nitrobenzamide
CID 17541147
2-[10-(2,6-Dimethyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 49864041
2-methyl-3-nitro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}benzamide
CID 30350010
N-[2-(4-fluorophenoxy)ethyl]-2-methyl-3-nitrobenzamide
CID 30865868
2-[2-(4-Nitrophenoxy)ethyl]isoindole-1,3-dione
CID 309726
Cambridge id 5863469
CID 1591155
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
CID 19386940
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19386998
N-[[2,2-dimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 19387230

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-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-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide (CID 151185053) is 2,2,2-trifluoro-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-[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-[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(NC(=O)C(F)(F)F)C(C)(C)O2.
What is the InChIKey of 2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
The InChIKey is NFCMUVPQAWKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-11-14(28(31)32)8-9-15-16(11)17(27-10-12-6-4-5-7-13(12)19(27)29)18(21(2,3)33-15)26-20(30)22(23,24)25/h4-9H,10H2,1-3H3,(H,26,30).
What are the key properties of 2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide?
2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide has a molecular weight of 461.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide is sourced from PubChem (CID 151185053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).