N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide

C23H22F2N2O4 — CID 16545124

IUPACN-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28)
InChIKeyOELJWSCTEOSSHN-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.92
Rot. Bonds8

About N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide

N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide (PubChem CID 16545124) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
PubChem CID16545124
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC NameN-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28)
InChIKeyOELJWSCTEOSSHN-UHFFFAOYSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide?
The IUPAC name of N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide (CID 16545124) is N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1.
What is the InChIKey of N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide?
The InChIKey is OELJWSCTEOSSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28).
What are the key properties of N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide?
N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide has a molecular weight of 428.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide is sourced from PubChem (CID 16545124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).