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

C29H30ClFN2O3 — CID 110080935

IUPACN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C29H30ClFN2O3/c1-32(19-22-8-3-2-4-9-22)27(34)18-29(21-36-24-14-12-23(30)13-15-24)16-7-17-33(20-29)28(35)25-10-5-6-11-26(25)31/h2-6,8-15H,7,16-21H2,1H3
InChIKeyPJSBACBNGPQBQR-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.83
Rot. Bonds8

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

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110080935) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110080935
Molecular FormulaC29H30ClFN2O3
Molecular Weight509.02 g/mol
Exact Mass508.19
IUPAC NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C29H30ClFN2O3/c1-32(19-22-8-3-2-4-9-22)27(34)18-29(21-36-24-14-12-23(30)13-15-24)16-7-17-33(20-29)28(35)25-10-5-6-11-26(25)31/h2-6,8-15H,7,16-21H2,1H3
InChIKeyPJSBACBNGPQBQR-UHFFFAOYSA-N
XLogP5.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide
CID 110080931
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 124999550
N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081194
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
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-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide (CID 110080935) is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is PJSBACBNGPQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c1-32(19-22-8-3-2-4-9-22)27(34)18-29(21-36-24-14-12-23(30)13-15-24)16-7-17-33(20-29)28(35)25-10-5-6-11-26(25)31/h2-6,8-15H,7,16-21H2,1H3.
What are the key properties of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 509.02 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110080935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).