1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C23H28ClFN2OS — CID 100685022

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1cccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1
InChIInChI=1S/C23H28ClFN2OS/c1-17-3-2-4-18(13-17)16-29-12-9-26-23(28)19-7-10-27(11-8-19)15-20-5-6-21(24)14-22(20)25/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,26,28)
InChIKeyBIXHYNYZPMECNU-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.05
Rot. Bonds8

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 100685022) 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-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID100685022
Molecular FormulaC23H28ClFN2OS
Molecular Weight435.01 g/mol
Exact Mass434.16
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1cccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1
InChIInChI=1S/C23H28ClFN2OS/c1-17-3-2-4-18(13-17)16-29-12-9-26-23(28)19-7-10-27(11-8-19)15-20-5-6-21(24)14-22(20)25/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,26,28)
InChIKeyBIXHYNYZPMECNU-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-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100684322
1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45012752
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 99826884
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922594
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923058
1-[(2,6-dichlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46774026
1-[(3-methylphenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 45010994

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 100685022) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is Cc1cccc(CSCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is BIXHYNYZPMECNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2OS/c1-17-3-2-4-18(13-17)16-29-12-9-26-23(28)19-7-10-27(11-8-19)15-20-5-6-21(24)14-22(20)25/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,26,28).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-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-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100685022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).