6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one

C26H25F3N4OS — CID 167479191

IUPAC6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc2CN1
InChIInChI=1S/C26H25F3N4OS/c27-26(28,29)21-5-8-24(30-16-21)32-22-9-11-33(12-10-22)35-23-6-3-17(4-7-23)18-1-2-19-15-31-25(34)14-20(19)13-18/h1-8,13,16,22H,9-12,14-15H2,(H,30,32)(H,31,34)
InChIKeyZWKLXKMZPBLJFX-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.52
Rot. Bonds5

About 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one

6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 167479191) has the molecular formula C26H25F3N4OS and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID167479191
Molecular FormulaC26H25F3N4OS
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc2CN1
InChIInChI=1S/C26H25F3N4OS/c27-26(28,29)21-5-8-24(30-16-21)32-22-9-11-33(12-10-22)35-23-6-3-17(4-7-23)18-1-2-19-15-31-25(34)14-20(19)13-18/h1-8,13,16,22H,9-12,14-15H2,(H,30,32)(H,31,34)
InChIKeyZWKLXKMZPBLJFX-UHFFFAOYSA-N
XLogP5.52
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 167479191) is 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc2CN1.
What is the InChIKey of 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is ZWKLXKMZPBLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4OS/c27-26(28,29)21-5-8-24(30-16-21)32-22-9-11-33(12-10-22)35-23-6-3-17(4-7-23)18-1-2-19-15-31-25(34)14-20(19)13-18/h1-8,13,16,22H,9-12,14-15H2,(H,30,32)(H,31,34).
What are the key properties of 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one?
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 498.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 167479191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).