N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide

C24H25FN4O — CID 58866428

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccncc4F)cc3)cc2)C1
InChIInChI=1S/C24H25FN4O/c1-28(2)21-12-14-29(16-21)20-9-7-19(8-10-20)27-24(30)18-5-3-17(4-6-18)22-11-13-26-15-23(22)25/h3-11,13,15,21H,12,14,16H2,1-2H3,(H,27,30)
InChIKeyITFDXIWCJKETDB-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide (PubChem CID 58866428) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
PubChem CID58866428
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccncc4F)cc3)cc2)C1
InChIInChI=1S/C24H25FN4O/c1-28(2)21-12-14-29(16-21)20-9-7-19(8-10-20)27-24(30)18-5-3-17(4-6-18)22-11-13-26-15-23(22)25/h3-11,13,15,21H,12,14,16H2,1-2H3,(H,27,30)
InChIKeyITFDXIWCJKETDB-UHFFFAOYSA-N
XLogP4.28
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide (CID 58866428) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccncc4F)cc3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide?
The InChIKey is ITFDXIWCJKETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-28(2)21-12-14-29(16-21)20-9-7-19(8-10-20)27-24(30)18-5-3-17(4-6-18)22-11-13-26-15-23(22)25/h3-11,13,15,21H,12,14,16H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide has a molecular weight of 404.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide is sourced from PubChem (CID 58866428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).