4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide

C17H15BrF2N2O — CID 55835011

IUPAC4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrF2N2O/c18-12-5-3-11(4-6-12)17(23)21-13-9-14(19)16(15(20)10-13)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)
InChIKeyCFUWRCHSCBRRTI-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.58
Rot. Bonds3

About 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide

4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 55835011) has the molecular formula C17H15BrF2N2O and a molecular weight of 381.22 g/mol. Its IUPAC name is 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID55835011
Molecular FormulaC17H15BrF2N2O
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrF2N2O/c18-12-5-3-11(4-6-12)17(23)21-13-9-14(19)16(15(20)10-13)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)
InChIKeyCFUWRCHSCBRRTI-UHFFFAOYSA-N
XLogP4.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide (CID 55835011) is 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is CFUWRCHSCBRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O/c18-12-5-3-11(4-6-12)17(23)21-13-9-14(19)16(15(20)10-13)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23).
What are the key properties of 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide?
4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 381.22 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 55835011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).