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

C26H25F3N4O2S — CID 167479011

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

6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 167479011) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 167479011
• Molecular Formula: C26H25F3N4O2S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
• SMILES: O=C1CCc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)ccc2N1
• InChI: InChI=1S/C26H25F3N4O2S/c27-26(28,29)19-5-9-24(30-14-19)31-22-11-12-33(15-23(22)34)36-20-6-1-16(2-7-20)17-3-8-21-18(13-17)4-10-25(35)32-21/h1-3,5-9,13-14,22-23,34H,4,10-12,15H2,(H,30,31)(H,32,35)
• InChIKey: LXTAVWYZFWKZGJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one (CID 167479011) is 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)ccc2N1.

What is the InChIKey of 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is LXTAVWYZFWKZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c27-26(28,29)19-5-9-24(30-14-19)31-22-11-12-33(15-23(22)34)36-20-6-1-16(2-7-20)17-3-8-21-18(13-17)4-10-25(35)32-21/h1-3,5-9,13-14,22-23,34H,4,10-12,15H2,(H,30,31)(H,32,35).

What are the key properties of 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one?

6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 514.57 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 167479011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).