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

C35H40ClFN2O3 — CID 110080483

IUPACN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl
InChIInChI=1S/C35H40ClFN2O3/c1-26-22-28(14-15-30(26)36)42-25-34(23-32(40)38(2)24-27-10-4-3-5-11-27)18-20-39(21-19-34)33(41)35(16-8-9-17-35)29-12-6-7-13-31(29)37/h3-7,10-15,22H,8-9,16-21,23-25H2,1-2H3
InChIKeyYAFABXDGAAEOHO-UHFFFAOYSA-N
MW591.17 g/mol
LogP7.34
Rot. Bonds9

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

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 110080483) has the molecular formula C35H40ClFN2O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
PubChem CID110080483
Molecular FormulaC35H40ClFN2O3
Molecular Weight591.17 g/mol
Exact Mass590.27
IUPAC NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl
InChIInChI=1S/C35H40ClFN2O3/c1-26-22-28(14-15-30(26)36)42-25-34(23-32(40)38(2)24-27-10-4-3-5-11-27)18-20-39(21-19-34)33(41)35(16-8-9-17-35)29-12-6-7-13-31(29)37/h3-7,10-15,22H,8-9,16-21,23-25H2,1-2H3
InChIKeyYAFABXDGAAEOHO-UHFFFAOYSA-N
XLogP7.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.17
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
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-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
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-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784
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-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080935

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide (CID 110080483) is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl.
What is the InChIKey of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is YAFABXDGAAEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN2O3/c1-26-22-28(14-15-30(26)36)42-25-34(23-32(40)38(2)24-27-10-4-3-5-11-27)18-20-39(21-19-34)33(41)35(16-8-9-17-35)29-12-6-7-13-31(29)37/h3-7,10-15,22H,8-9,16-21,23-25H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 591.17 g/mol, XLogP of 7.34, 9 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-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110080483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).