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

C29H35ClF2N2O3 — CID 110079046

IUPACN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C29H35ClF2N2O3/c1-33(19-22-7-3-2-4-8-22)26(35)18-28(21-37-25-10-5-9-24(30)17-25)13-6-16-34(20-28)27(36)23-11-14-29(31,32)15-12-23/h2-5,7-10,17,23H,6,11-16,18-21H2,1H3
InChIKeyIZHIJXBSQUTTFV-UHFFFAOYSA-N
MW533.06 g/mol
LogP6.20
Rot. Bonds8

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

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110079046) has the molecular formula C29H35ClF2N2O3 and a molecular weight of 533.06 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110079046
Molecular FormulaC29H35ClF2N2O3
Molecular Weight533.06 g/mol
Exact Mass532.23
IUPAC NameN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C29H35ClF2N2O3/c1-33(19-22-7-3-2-4-8-22)26(35)18-28(21-37-25-10-5-9-24(30)17-25)13-6-16-34(20-28)27(36)23-11-14-29(31,32)15-12-23/h2-5,7-10,17,23H,6,11-16,18-21H2,1H3
InChIKeyIZHIJXBSQUTTFV-UHFFFAOYSA-N
XLogP6.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.06
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 125007268
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 110079032
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124991164
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 124993954
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-imidazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 110079041
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124985555
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 124989594
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079054
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124980930

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide (CID 110079046) is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is IZHIJXBSQUTTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N2O3/c1-33(19-22-7-3-2-4-8-22)26(35)18-28(21-37-25-10-5-9-24(30)17-25)13-6-16-34(20-28)27(36)23-11-14-29(31,32)15-12-23/h2-5,7-10,17,23H,6,11-16,18-21H2,1H3.
What are the key properties of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 533.06 g/mol, XLogP of 6.20, 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-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).