N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide

C26H31Cl2N3O2 — CID 142457621

IUPACN-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C26H31Cl2N3O2/c1-26(2,12-5-15-33-24-16-21(27)8-9-23(24)28)25(32)30-22-10-13-31(14-11-22)18-20-7-4-3-6-19(20)17-29/h3-4,6-9,16,22H,5,10-15,18H2,1-2H3,(H,30,32)
InChIKeySZJTWCRMHNCSKX-UHFFFAOYSA-N
MW488.46 g/mol
LogP5.83
Rot. Bonds9

About N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide

N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide (PubChem CID 142457621) has the molecular formula C26H31Cl2N3O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
PubChem CID142457621
Molecular FormulaC26H31Cl2N3O2
Molecular Weight488.46 g/mol
Exact Mass487.18
IUPAC NameN-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C26H31Cl2N3O2/c1-26(2,12-5-15-33-24-16-21(27)8-9-23(24)28)25(32)30-22-10-13-31(14-11-22)18-20-7-4-3-6-19(20)17-29/h3-4,6-9,16,22H,5,10-15,18H2,1-2H3,(H,30,32)
InChIKeySZJTWCRMHNCSKX-UHFFFAOYSA-N
XLogP5.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142458019
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142458060
N-(1-benzylpiperidin-4-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 151616456
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,2-dimethyl-5-phenoxypentanamide
CID 142457969
5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide
CID 142457530
3-(2-cyano-6-methylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide
CID 146402380
2-(2,5-dichlorophenoxy)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]acetamide
CID 60550321
2-(3,4-dichlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 52719023
(2R)-2-[1-[2-(2-cyanophenoxy)ethyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 129489237
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide (CID 142457621) is N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide is CC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The InChIKey is SZJTWCRMHNCSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O2/c1-26(2,12-5-15-33-24-16-21(27)8-9-23(24)28)25(32)30-22-10-13-31(14-11-22)18-20-7-4-3-6-19(20)17-29/h3-4,6-9,16,22H,5,10-15,18H2,1-2H3,(H,30,32).
What are the key properties of N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide has a molecular weight of 488.46 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 142457621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).