2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride

C14H18BrClFN3O2 — CID 119452164

IUPAC2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
SMILESCl.O=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCNC1
InChIInChI=1S/C14H17BrFN3O2.ClH/c15-12-2-1-9(16)7-11(12)14(21)18-6-4-13(20)19-10-3-5-17-8-10;/h1-2,7,10,17H,3-6,8H2,(H,18,21)(H,19,20);1H
InChIKeyIYBFAQWEEDBGQK-UHFFFAOYSA-N
MW394.67 g/mol
LogP1.61
Rot. Bonds5

About 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride

2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride (PubChem CID 119452164) has the molecular formula C14H18BrClFN3O2 and a molecular weight of 394.67 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
PubChem CID119452164
Molecular FormulaC14H18BrClFN3O2
Molecular Weight394.67 g/mol
Exact Mass393.03
IUPAC Name2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
SMILESCl.O=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCNC1
InChIInChI=1S/C14H17BrFN3O2.ClH/c15-12-2-1-9(16)7-11(12)14(21)18-6-4-13(20)19-10-3-5-17-8-10;/h1-2,7,10,17H,3-6,8H2,(H,18,21)(H,19,20);1H
InChIKeyIYBFAQWEEDBGQK-UHFFFAOYSA-N
XLogP1.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
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CID 55805759
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2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-4-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride?
The IUPAC name of 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride (CID 119452164) is 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride is Cl.O=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCNC1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride?
The InChIKey is IYBFAQWEEDBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O2.ClH/c15-12-2-1-9(16)7-11(12)14(21)18-6-4-13(20)19-10-3-5-17-8-10;/h1-2,7,10,17H,3-6,8H2,(H,18,21)(H,19,20);1H.
What are the key properties of 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride?
2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride has a molecular weight of 394.67 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 119452164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).