N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide

C19H16F3N3O5 — CID 19387133

IUPACN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O5/c1-18(2)13(10-23-17(27)19(20,21)22)16(24-8-4-3-5-15(24)26)12-9-11(25(28)29)6-7-14(12)30-18/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyIASZFMFGJXHDKR-UHFFFAOYSA-N
MW423.35 g/mol
LogP2.87
Rot. Bonds4

About N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 19387133) has the molecular formula C19H16F3N3O5 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID19387133
Molecular FormulaC19H16F3N3O5
Molecular Weight423.35 g/mol
Exact Mass423.10
IUPAC NameN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O5/c1-18(2)13(10-23-17(27)19(20,21)22)16(24-8-4-3-5-15(24)26)12-9-11(25(28)29)6-7-14(12)30-18/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyIASZFMFGJXHDKR-UHFFFAOYSA-N
XLogP2.87
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 19387133) is N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is IASZFMFGJXHDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5/c1-18(2)13(10-23-17(27)19(20,21)22)16(24-8-4-3-5-15(24)26)12-9-11(25(28)29)6-7-14(12)30-18/h3-9H,10H2,1-2H3,(H,23,27).
What are the key properties of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 423.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19387133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).