N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide

C22H15F3N2O3 — CID 2764671

IUPACN-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIInChI=1S/C22H15F3N2O3/c1-11-6-5-7-12(2)17(11)26-20(29)15-10-14-18(28)13-8-3-4-9-16(13)30-21(14)27-19(15)22(23,24)25/h3-10H,1-2H3,(H,26,29)
InChIKeyAKYFWQRPQHSFEL-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.23
Rot. Bonds2

About N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide

N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide (PubChem CID 2764671) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide
PubChem CID2764671
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC NameN-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIInChI=1S/C22H15F3N2O3/c1-11-6-5-7-12(2)17(11)26-20(29)15-10-14-18(28)13-8-3-4-9-16(13)30-21(14)27-19(15)22(23,24)25/h3-10H,1-2H3,(H,26,29)
InChIKeyAKYFWQRPQHSFEL-UHFFFAOYSA-N
XLogP5.23
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide (CID 2764671) is N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide?
The InChIKey is AKYFWQRPQHSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-11-6-5-7-12(2)17(11)26-20(29)15-10-14-18(28)13-8-3-4-9-16(13)30-21(14)27-19(15)22(23,24)25/h3-10H,1-2H3,(H,26,29).
What are the key properties of N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide?
N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)chromeno[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 2764671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).