N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C21H24F3N3OS — CID 31615144

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H24F3N3OS/c1-15-2-5-18(6-3-15)29-13-10-25-20(28)16-8-11-27(12-9-16)19-7-4-17(14-26-19)21(22,23)24/h2-7,14,16H,8-13H2,1H3,(H,25,28)
InChIKeyPEOBWGHHLJXJKY-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.53
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 31615144) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID31615144
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H24F3N3OS/c1-15-2-5-18(6-3-15)29-13-10-25-20(28)16-8-11-27(12-9-16)19-7-4-17(14-26-19)21(22,23)24/h2-7,14,16H,8-13H2,1H3,(H,25,28)
InChIKeyPEOBWGHHLJXJKY-UHFFFAOYSA-N
XLogP4.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 31615144) is N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is Cc1ccc(SCCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is PEOBWGHHLJXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-15-2-5-18(6-3-15)29-13-10-25-20(28)16-8-11-27(12-9-16)19-7-4-17(14-26-19)21(22,23)24/h2-7,14,16H,8-13H2,1H3,(H,25,28).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 31615144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).