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

C18H14F3N3O5 — CID 19386976

IUPACN-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1NC(=O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c1-17(2)15(22-16(26)18(19,20)21)14(23-8-4-3-5-13(23)25)11-9-10(24(27)28)6-7-12(11)29-17/h3-9H,1-2H3,(H,22,26)
InChIKeyYIXSDLWCXJVBAI-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.82
Rot. Bonds3

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

N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 19386976) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide
PubChem CID19386976
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC NameN-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1NC(=O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c1-17(2)15(22-16(26)18(19,20)21)14(23-8-4-3-5-13(23)25)11-9-10(24(27)28)6-7-12(11)29-17/h3-9H,1-2H3,(H,22,26)
InChIKeyYIXSDLWCXJVBAI-UHFFFAOYSA-N
XLogP2.82
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.82
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]-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

Related Compounds

3-[(2,6-Dimethylmorpholin-4-yl)carbonyl]-6-nitrochromen-2-one
CID 2941863
N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
CID 19037034
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 2323635
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 2323673
N-(2-methoxybenzyl)-2-(4-nitrophenoxy)acetamide
CID 977884
3-(Morpholine-4-carbonyl)-6-nitrochromen-2-one
CID 559406
1-(2,2-Dimethyl-6-nitro-2H-1-benzopyran-4-yl)-2(1H)-pyridinone
CID 14182606
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 15841006
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
CID 15841012
2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide
CID 19037013
2,2-bis(fluoromethyl)-N-methyl-6-nitro-2H-1-benzopyran-4-carboxamide
CID 19037041
N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
CID 19037061

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide (CID 19386976) is N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YIXSDLWCXJVBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-17(2)15(22-16(26)18(19,20)21)14(23-8-4-3-5-13(23)25)11-9-10(24(27)28)6-7-12(11)29-17/h3-9H,1-2H3,(H,22,26).
What are the key properties of N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide?
N-[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 409.32 g/mol, XLogP of 2.82, 3 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).