4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide

C17H22F3N3O2S — CID 146086528

IUPAC4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCCSCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O2S/c18-17(19,20)12-26-11-8-21-16(25)23-9-6-13(7-10-23)15(24)22-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,21,25)(H,22,24)
InChIKeyAJLJJCNHNIEUOG-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.34
Rot. Bonds6

About 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide

4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide (PubChem CID 146086528) has the molecular formula C17H22F3N3O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide
PubChem CID146086528
Molecular FormulaC17H22F3N3O2S
Molecular Weight389.44 g/mol
Exact Mass389.14
IUPAC Name4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCCSCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O2S/c18-17(19,20)12-26-11-8-21-16(25)23-9-6-13(7-10-23)15(24)22-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,21,25)(H,22,24)
InChIKeyAJLJJCNHNIEUOG-UHFFFAOYSA-N
XLogP3.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-phenyl-1-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 41199883
1-N-[2-(2-methylpropoxy)ethyl]-4-N-phenylpiperidine-1,4-dicarboxamide
CID 87034533
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
1-N-phenyl-4-N-(2-phenylethyl)piperidine-1,4-dicarboxamide
CID 3222789
1-(2-ethylsulfanylethyl)-N-phenylpiperidine-4-carboxamide
CID 56793227
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
4-N-(3,4-dichlorophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26577149
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156
1-N-phenyl-4-N-(2,3,4-trifluorophenyl)piperidine-1,4-dicarboxamide
CID 113008926

Frequently Asked Questions

What is the IUPAC name of 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide (CID 146086528) is 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)NCCSCC(F)(F)F)CC1.
What is the InChIKey of 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide?
The InChIKey is AJLJJCNHNIEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S/c18-17(19,20)12-26-11-8-21-16(25)23-9-6-13(7-10-23)15(24)22-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,21,25)(H,22,24).
What are the key properties of 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide?
4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide has a molecular weight of 389.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenyl-1-N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 146086528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).