2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide

C20H17ClF2N2O2 — CID 24580988

IUPAC2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C20H17ClF2N2O2/c1-12-7-8-13(2)25(12)14-9-10-16(21)15(11-14)19(26)24-17-5-3-4-6-18(17)27-20(22)23/h3-11,20H,1-2H3,(H,24,26)
InChIKeyXGRROBIXOKTQIW-UHFFFAOYSA-N
MW390.82 g/mol
LogP5.60
Rot. Bonds5

About 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide

2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 24580988) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID24580988
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C20H17ClF2N2O2/c1-12-7-8-13(2)25(12)14-9-10-16(21)15(11-14)19(26)24-17-5-3-4-6-18(17)27-20(22)23/h3-11,20H,1-2H3,(H,24,26)
InChIKeyXGRROBIXOKTQIW-UHFFFAOYSA-N
XLogP5.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide (CID 24580988) is 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccccc2OC(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is XGRROBIXOKTQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c1-12-7-8-13(2)25(12)14-9-10-16(21)15(11-14)19(26)24-17-5-3-4-6-18(17)27-20(22)23/h3-11,20H,1-2H3,(H,24,26).
What are the key properties of 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide?
2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 390.82 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(difluoromethoxy)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 24580988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).