4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide

C15H16FN3O2 — CID 63662158

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)NC2CCC(=O)NC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c16-13-8-10(2-1-7-17)3-5-12(13)15(21)19-11-4-6-14(20)18-9-11/h3,5,8,11H,4,6-7,9,17H2,(H,18,20)(H,19,21)
InChIKeyCNNRXMROGRYFRS-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.14
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide (PubChem CID 63662158) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide
PubChem CID63662158
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)NC2CCC(=O)NC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c16-13-8-10(2-1-7-17)3-5-12(13)15(21)19-11-4-6-14(20)18-9-11/h3,5,8,11H,4,6-7,9,17H2,(H,18,20)(H,19,21)
InChIKeyCNNRXMROGRYFRS-UHFFFAOYSA-N
XLogP0.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide (CID 63662158) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide is NCC#Cc1ccc(C(=O)NC2CCC(=O)NC2)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide?
The InChIKey is CNNRXMROGRYFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-13-8-10(2-1-7-17)3-5-12(13)15(21)19-11-4-6-14(20)18-9-11/h3,5,8,11H,4,6-7,9,17H2,(H,18,20)(H,19,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide has a molecular weight of 289.31 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide is sourced from PubChem (CID 63662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).