2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine

C19H21F4N3O2S — CID 139451745

IUPAC2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine
SMILESCC(C)(C1CCN(c2ccc(F)nc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F4N3O2S/c1-18(2,29(27,28)15-4-5-16(24-12-15)19(21,22)23)13-7-9-26(10-8-13)14-3-6-17(20)25-11-14/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKURNMDFSTHIFTF-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.10
Rot. Bonds4

About 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine

2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine (PubChem CID 139451745) has the molecular formula C19H21F4N3O2S and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine
PubChem CID139451745
Molecular FormulaC19H21F4N3O2S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine
SMILESCC(C)(C1CCN(c2ccc(F)nc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F4N3O2S/c1-18(2,29(27,28)15-4-5-16(24-12-15)19(21,22)23)13-7-9-26(10-8-13)14-3-6-17(20)25-11-14/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKURNMDFSTHIFTF-UHFFFAOYSA-N
XLogP4.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine?
The IUPAC name of 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine (CID 139451745) is 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine is CC(C)(C1CCN(c2ccc(F)nc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine?
The InChIKey is KURNMDFSTHIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2S/c1-18(2,29(27,28)15-4-5-16(24-12-15)19(21,22)23)13-7-9-26(10-8-13)14-3-6-17(20)25-11-14/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine?
2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine has a molecular weight of 431.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 139451745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).