N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide

C21H19F5N2O3 — CID 154363273

IUPACN-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide
SMILESCc1c(C(F)(F)C(F)(F)F)ccc2c1C(n1ccccc1=O)=C(N(C)C=O)C(C)(C)O2
InChIInChI=1S/C21H19F5N2O3/c1-12-13(20(22,23)21(24,25)26)8-9-14-16(12)17(28-10-6-5-7-15(28)30)18(27(4)11-29)19(2,3)31-14/h5-11H,1-4H3
InChIKeyISUMGROECBSRIA-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.29
Rot. Bonds4

About N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide

N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide (PubChem CID 154363273) has the molecular formula C21H19F5N2O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide.

Molecular Properties

Compound NameN-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide
PubChem CID154363273
Molecular FormulaC21H19F5N2O3
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC NameN-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide
SMILESCc1c(C(F)(F)C(F)(F)F)ccc2c1C(n1ccccc1=O)=C(N(C)C=O)C(C)(C)O2
InChIInChI=1S/C21H19F5N2O3/c1-12-13(20(22,23)21(24,25)26)8-9-14-16(12)17(28-10-6-5-7-15(28)30)18(27(4)11-29)19(2,3)31-14/h5-11H,1-4H3
InChIKeyISUMGROECBSRIA-UHFFFAOYSA-N
XLogP4.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide?
The IUPAC name of N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide (CID 154363273) is N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide.
What is the SMILES notation for N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide?
The canonical SMILES for N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide is Cc1c(C(F)(F)C(F)(F)F)ccc2c1C(n1ccccc1=O)=C(N(C)C=O)C(C)(C)O2.
What is the InChIKey of N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide?
The InChIKey is ISUMGROECBSRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3/c1-12-13(20(22,23)21(24,25)26)8-9-14-16(12)17(28-10-6-5-7-15(28)30)18(27(4)11-29)19(2,3)31-14/h5-11H,1-4H3.
What are the key properties of N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide?
N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide has a molecular weight of 442.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2,2,5-trimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]formamide is sourced from PubChem (CID 154363273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).