N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide

C14H19F2N5O3 — CID 118422317

IUPACN-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide
SMILESCCCC(=O)NOCc1c(C(F)F)cccc1N1NNN(C)C1=O
InChIInChI=1S/C14H19F2N5O3/c1-3-5-12(22)17-24-8-10-9(13(15)16)6-4-7-11(10)21-14(23)20(2)18-19-21/h4,6-7,13,18-19H,3,5,8H2,1-2H3,(H,17,22)
InChIKeyYRUMDEBQJYNYFZ-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.77
Rot. Bonds7

About N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide

N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide (PubChem CID 118422317) has the molecular formula C14H19F2N5O3 and a molecular weight of 343.33 g/mol. Its IUPAC name is N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide.

Molecular Properties

Compound NameN-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide
PubChem CID118422317
Molecular FormulaC14H19F2N5O3
Molecular Weight343.33 g/mol
Exact Mass343.15
IUPAC NameN-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide
SMILESCCCC(=O)NOCc1c(C(F)F)cccc1N1NNN(C)C1=O
InChIInChI=1S/C14H19F2N5O3/c1-3-5-12(22)17-24-8-10-9(13(15)16)6-4-7-11(10)21-14(23)20(2)18-19-21/h4,6-7,13,18-19H,3,5,8H2,1-2H3,(H,17,22)
InChIKeyYRUMDEBQJYNYFZ-UHFFFAOYSA-N
XLogP1.77
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide?
The IUPAC name of N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide (CID 118422317) is N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide.
What is the SMILES notation for N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide?
The canonical SMILES for N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide is CCCC(=O)NOCc1c(C(F)F)cccc1N1NNN(C)C1=O.
What is the InChIKey of N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide?
The InChIKey is YRUMDEBQJYNYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O3/c1-3-5-12(22)17-24-8-10-9(13(15)16)6-4-7-11(10)21-14(23)20(2)18-19-21/h4,6-7,13,18-19H,3,5,8H2,1-2H3,(H,17,22).
What are the key properties of N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide?
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide has a molecular weight of 343.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]butanamide is sourced from PubChem (CID 118422317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).