N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide

C30H32ClFN2O3 — CID 110080477

IUPACN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C30H32ClFN2O3/c1-22-17-26(11-12-27(22)31)37-21-30(19-28(35)33(2)20-23-7-4-3-5-8-23)13-15-34(16-14-30)29(36)24-9-6-10-25(32)18-24/h3-12,17-18H,13-16,19-21H2,1-2H3
InChIKeyONHCCMZTIVJHIY-UHFFFAOYSA-N
MW523.05 g/mol
LogP6.14
Rot. Bonds8

About N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 110080477) has the molecular formula C30H32ClFN2O3 and a molecular weight of 523.05 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
PubChem CID110080477
Molecular FormulaC30H32ClFN2O3
Molecular Weight523.05 g/mol
Exact Mass522.21
IUPAC NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C30H32ClFN2O3/c1-22-17-26(11-12-27(22)31)37-21-30(19-28(35)33(2)20-23-7-4-3-5-8-23)13-15-34(16-14-30)29(36)24-9-6-10-25(32)18-24/h3-12,17-18H,13-16,19-21H2,1-2H3
InChIKeyONHCCMZTIVJHIY-UHFFFAOYSA-N
XLogP6.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 110080789
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
CID 110080483
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
CID 110080471
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082003
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
CID 124974731
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082011
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide (CID 110080477) is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl.
What is the InChIKey of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is ONHCCMZTIVJHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O3/c1-22-17-26(11-12-27(22)31)37-21-30(19-28(35)33(2)20-23-7-4-3-5-8-23)13-15-34(16-14-30)29(36)24-9-6-10-25(32)18-24/h3-12,17-18H,13-16,19-21H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 523.05 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).