N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide

C23H26BrN3O3 — CID 25004070

IUPACN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)c2ccccn2)C1
InChIInChI=1S/C23H26BrN3O3/c1-15-11-16(2)14-27(13-15)23(30)18-12-17(24)6-7-19(18)26-22(29)9-8-21(28)20-5-3-4-10-25-20/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3,(H,26,29)/t15-,16+
InChIKeyBYLZSEXFUFRLHF-IYBDPMFKSA-N
MW472.38 g/mol
LogP4.56
Rot. Bonds6

About N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide (PubChem CID 25004070) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide
PubChem CID25004070
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)c2ccccn2)C1
InChIInChI=1S/C23H26BrN3O3/c1-15-11-16(2)14-27(13-15)23(30)18-12-17(24)6-7-19(18)26-22(29)9-8-21(28)20-5-3-4-10-25-20/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3,(H,26,29)/t15-,16+
InChIKeyBYLZSEXFUFRLHF-IYBDPMFKSA-N
XLogP4.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide?
The IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide (CID 25004070) is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide.
What is the SMILES notation for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide?
The canonical SMILES for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)c2ccccn2)C1.
What is the InChIKey of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide?
The InChIKey is BYLZSEXFUFRLHF-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-15-11-16(2)14-27(13-15)23(30)18-12-17(24)6-7-19(18)26-22(29)9-8-21(28)20-5-3-4-10-25-20/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3,(H,26,29)/t15-,16+.
What are the key properties of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide?
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide has a molecular weight of 472.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-pyridin-2-ylbutanamide is sourced from PubChem (CID 25004070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).