1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C23H28ClFN2OS — CID 100684322

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C23H28ClFN2OS/c1-17-2-4-18(5-3-17)16-29-13-10-26-23(28)19-8-11-27(12-9-19)15-20-6-7-21(24)14-22(20)25/h2-7,14,19H,8-13,15-16H2,1H3,(H,26,28)
InChIKeyAGWCBLCQTIUTLJ-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.05
Rot. Bonds8

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 100684322) has the molecular formula C23H28ClFN2OS and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID100684322
Molecular FormulaC23H28ClFN2OS
Molecular Weight435.01 g/mol
Exact Mass434.16
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C23H28ClFN2OS/c1-17-2-4-18(5-3-17)16-29-13-10-26-23(28)19-8-11-27(12-9-19)15-20-6-7-21(24)14-22(20)25/h2-7,14,19H,8-13,15-16H2,1H3,(H,26,28)
InChIKeyAGWCBLCQTIUTLJ-UHFFFAOYSA-N
XLogP5.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100685022
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922594
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 99826884
1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45012752
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923058

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 100684322) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is Cc1ccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is AGWCBLCQTIUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2OS/c1-17-2-4-18(5-3-17)16-29-13-10-26-23(28)19-8-11-27(12-9-19)15-20-6-7-21(24)14-22(20)25/h2-7,14,19H,8-13,15-16H2,1H3,(H,26,28).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 435.01 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100684322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).