N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide

C21H24BrFN4O2 — CID 55922040

IUPACN-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1F
InChIInChI=1S/C21H24BrFN4O2/c1-14-2-3-15(10-18(14)23)11-25-20(28)13-27-8-6-16(7-9-27)21(29)26-19-5-4-17(22)12-24-19/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyZCWYGUKLBLNLMR-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.26
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide

N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 55922040) has the molecular formula C21H24BrFN4O2 and a molecular weight of 463.35 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID55922040
Molecular FormulaC21H24BrFN4O2
Molecular Weight463.35 g/mol
Exact Mass462.11
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1F
InChIInChI=1S/C21H24BrFN4O2/c1-14-2-3-15(10-18(14)23)11-25-20(28)13-27-8-6-16(7-9-27)21(29)26-19-5-4-17(22)12-24-19/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyZCWYGUKLBLNLMR-UHFFFAOYSA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide (CID 55922040) is N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1F.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is ZCWYGUKLBLNLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O2/c1-14-2-3-15(10-18(14)23)11-25-20(28)13-27-8-6-16(7-9-27)21(29)26-19-5-4-17(22)12-24-19/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,25,28)(H,24,26,29).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 463.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55922040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).