4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid

C15H19F3N2OS — CID 91104151

IUPAC4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid
SMILESO=C(S)CCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N2OS/c16-15(17,18)12-4-5-13(19-10-12)20-8-6-11(7-9-20)2-1-3-14(21)22/h4-5,10-11H,1-3,6-9H2,(H,21,22)
InChIKeyLEPKHLHZUURVIX-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.94
Rot. Bonds5

About 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid

4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid (PubChem CID 91104151) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid.

Molecular Properties

Compound Name4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid
PubChem CID91104151
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid
SMILESO=C(S)CCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N2OS/c16-15(17,18)12-4-5-13(19-10-12)20-8-6-11(7-9-20)2-1-3-14(21)22/h4-5,10-11H,1-3,6-9H2,(H,21,22)
InChIKeyLEPKHLHZUURVIX-UHFFFAOYSA-N
XLogP3.94
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid?
The IUPAC name of 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid (CID 91104151) is 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid.
What is the SMILES notation for 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid?
The canonical SMILES for 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid is O=C(S)CCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid?
The InChIKey is LEPKHLHZUURVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c16-15(17,18)12-4-5-13(19-10-12)20-8-6-11(7-9-20)2-1-3-14(21)22/h4-5,10-11H,1-3,6-9H2,(H,21,22).
What are the key properties of 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid?
4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid has a molecular weight of 332.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanethioic S-acid is sourced from PubChem (CID 91104151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).