N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide

C20H21F5N2O4 — CID 19387048

IUPACN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
SMILESCON(C=O)CC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H21F5N2O4/c1-18(2)14(10-26(11-28)30-3)17(27-8-4-5-16(27)29)13-9-12(6-7-15(13)31-18)19(21,22)20(23,24)25/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyFNDSBIIJESVFGL-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.87
Rot. Bonds6

About N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide

N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide (PubChem CID 19387048) has the molecular formula C20H21F5N2O4 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
PubChem CID19387048
Molecular FormulaC20H21F5N2O4
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC NameN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
SMILESCON(C=O)CC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H21F5N2O4/c1-18(2)14(10-26(11-28)30-3)17(27-8-4-5-16(27)29)13-9-12(6-7-15(13)31-18)19(21,22)20(23,24)25/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyFNDSBIIJESVFGL-UHFFFAOYSA-N
XLogP3.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The IUPAC name of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide (CID 19387048) is N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide.
What is the SMILES notation for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The canonical SMILES for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide is CON(C=O)CC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide?
The InChIKey is FNDSBIIJESVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N2O4/c1-18(2)14(10-26(11-28)30-3)17(27-8-4-5-16(27)29)13-9-12(6-7-15(13)31-18)19(21,22)20(23,24)25/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide?
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide has a molecular weight of 448.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide is sourced from PubChem (CID 19387048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).