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

C25H24F3N5OS — CID 167479352

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

6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 167479352) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

• Compound Name: 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
• PubChem CID: 167479352
• Molecular Formula: C25H24F3N5OS
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.17
• IUPAC Name: 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
• SMILES: O=C1NCc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc2N1
• InChI: InChI=1S/C25H24F3N5OS/c26-25(27,28)19-4-8-23(29-15-19)31-20-9-11-33(12-10-20)35-21-5-1-16(2-6-21)17-3-7-22-18(13-17)14-30-24(34)32-22/h1-8,13,15,20H,9-12,14H2,(H,29,31)(H2,30,32,34)
• InChIKey: FDZICHONMPHGFB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one (CID 167479352) is 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one.

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

The canonical SMILES for 6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one is O=C1NCc2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccc2N1.

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

The InChIKey is FDZICHONMPHGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c26-25(27,28)19-4-8-23(29-15-19)31-20-9-11-33(12-10-20)35-21-5-1-16(2-6-21)17-3-7-22-18(13-17)14-30-24(34)32-22/h1-8,13,15,20H,9-12,14H2,(H,29,31)(H2,30,32,34).

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

6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 499.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 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]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 167479352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).