3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid

C14H17F3N2OS — CID 91062992

IUPAC3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid
SMILESO=C(S)CCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-2-3-12(18-9-11)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,9-10H,1,4-8H2,(H,20,21)
InChIKeyDGVMALBGQOLMSR-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.55
Rot. Bonds4

About 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid

3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid (PubChem CID 91062992) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid.

Molecular Properties

Compound Name3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid
PubChem CID91062992
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid
SMILESO=C(S)CCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-2-3-12(18-9-11)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,9-10H,1,4-8H2,(H,20,21)
InChIKeyDGVMALBGQOLMSR-UHFFFAOYSA-N
XLogP3.55
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.55
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 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid?
The IUPAC name of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid (CID 91062992) is 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid.
What is the SMILES notation for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid?
The canonical SMILES for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid is O=C(S)CCC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid?
The InChIKey is DGVMALBGQOLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)11-2-3-12(18-9-11)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,9-10H,1,4-8H2,(H,20,21).
What are the key properties of 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid?
3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid has a molecular weight of 318.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanethioic S-acid is sourced from PubChem (CID 91062992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).