N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide

C28H30BrN3O3 — CID 110079418

IUPACN-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCc1ncccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C28H30BrN3O3/c1-20-25(12-7-14-30-20)28(34)32-15-13-26(35-24-11-6-10-23(29)17-24)22(19-32)16-27(33)31(2)18-21-8-4-3-5-9-21/h3-12,14,17,22,26H,13,15-16,18-19H2,1-2H3/t22-,26-/m0/s1
InChIKeyKSXCARANDHMHAA-NVQXNPDNSA-N
MW536.47 g/mol
LogP5.11
Rot. Bonds7

About N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110079418) has the molecular formula C28H30BrN3O3 and a molecular weight of 536.47 g/mol. Its IUPAC name is N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110079418
Molecular FormulaC28H30BrN3O3
Molecular Weight536.47 g/mol
Exact Mass535.15
IUPAC NameN-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCc1ncccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C28H30BrN3O3/c1-20-25(12-7-14-30-20)28(34)32-15-13-26(35-24-11-6-10-23(29)17-24)22(19-32)16-27(33)31(2)18-21-8-4-3-5-9-21/h3-12,14,17,22,26H,13,15-16,18-19H2,1-2H3/t22-,26-/m0/s1
InChIKeyKSXCARANDHMHAA-NVQXNPDNSA-N
XLogP5.11
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
CID 110077968
2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110077912
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110077983
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078496
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110077931
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
N-benzyl-N-methyl-2-[(3S,4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-phenoxypiperidin-3-yl]acetamide
CID 110078014
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1H-indole-2-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110078473
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
CID 110078019

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide (CID 110079418) is N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide is Cc1ncccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is KSXCARANDHMHAA-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H30BrN3O3/c1-20-25(12-7-14-30-20)28(34)32-15-13-26(35-24-11-6-10-23(29)17-24)22(19-32)16-27(33)31(2)18-21-8-4-3-5-9-21/h3-12,14,17,22,26H,13,15-16,18-19H2,1-2H3/t22-,26-/m0/s1.
What are the key properties of N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 536.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).