1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid

C14H14ClF3N2O3S — CID 2392925

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H14ClF3N2O3S/c15-10-5-9(14(16,17)18)6-19-12(10)24-7-11(21)20-3-1-8(2-4-20)13(22)23/h5-6,8H,1-4,7H2,(H,22,23)
InChIKeyLXFSHIWOBZKOAF-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 2392925) has the molecular formula C14H14ClF3N2O3S and a molecular weight of 382.79 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID2392925
Molecular FormulaC14H14ClF3N2O3S
Molecular Weight382.79 g/mol
Exact Mass382.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H14ClF3N2O3S/c15-10-5-9(14(16,17)18)6-19-12(10)24-7-11(21)20-3-1-8(2-4-20)13(22)23/h5-6,8H,1-4,7H2,(H,22,23)
InChIKeyLXFSHIWOBZKOAF-UHFFFAOYSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 2392925) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is LXFSHIWOBZKOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3S/c15-10-5-9(14(16,17)18)6-19-12(10)24-7-11(21)20-3-1-8(2-4-20)13(22)23/h5-6,8H,1-4,7H2,(H,22,23).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 382.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2392925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).