N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide

C28H27ClF2N2O3 — CID 110078493

IUPACN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2c(F)cccc2F)CC[C@@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C28H27ClF2N2O3/c1-32(17-19-6-3-2-4-7-19)26(34)16-20-18-33(28(35)27-23(30)8-5-9-24(27)31)15-14-25(20)36-22-12-10-21(29)11-13-22/h2-13,20,25H,14-18H2,1H3/t20-,25-/m0/s1
InChIKeyWUZHWMBDQXVRAJ-CPJSRVTESA-N
MW512.98 g/mol
LogP5.58
Rot. Bonds7

About N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110078493) has the molecular formula C28H27ClF2N2O3 and a molecular weight of 512.98 g/mol. Its IUPAC name is N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110078493
Molecular FormulaC28H27ClF2N2O3
Molecular Weight512.98 g/mol
Exact Mass512.17
IUPAC NameN-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2c(F)cccc2F)CC[C@@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C28H27ClF2N2O3/c1-32(17-19-6-3-2-4-7-19)26(34)16-20-18-33(28(35)27-23(30)8-5-9-24(27)31)15-14-25(20)36-22-12-10-21(29)11-13-22/h2-13,20,25H,14-18H2,1H3/t20-,25-/m0/s1
InChIKeyWUZHWMBDQXVRAJ-CPJSRVTESA-N
XLogP5.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078496
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 110078486
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)-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)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
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-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916
N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079418
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide (CID 110078493) is N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2c(F)cccc2F)CC[C@@H]1Oc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is WUZHWMBDQXVRAJ-CPJSRVTESA-N. The full InChI is InChI=1S/C28H27ClF2N2O3/c1-32(17-19-6-3-2-4-7-19)26(34)16-20-18-33(28(35)27-23(30)8-5-9-24(27)31)15-14-25(20)36-22-12-10-21(29)11-13-22/h2-13,20,25H,14-18H2,1H3/t20-,25-/m0/s1.
What are the key properties of N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 512.98 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110078493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).