1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide

C29H38F3N3O4S — CID 142845952

About 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide

1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 142845952) has the molecular formula C29H38F3N3O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 142845952
• Molecular Formula: C29H38F3N3O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
• SMILES: C=S(=O)(c1ccc(-c2ccc(CCCC(F)(F)F)cn2)cc1)C1(C(=O)NOC2CCCCO2)CCN(CC)CC1
• InChI: InChI=1S/C29H38F3N3O4S/c1-3-35-18-16-28(17-19-35,27(36)34-39-26-8-4-5-20-38-26)40(2,37)24-12-10-23(11-13-24)25-14-9-22(21-33-25)7-6-15-29(30,31)32/h9-14,21,26H,2-8,15-20H2,1H3,(H,34,36)
• InChIKey: XMDDTLFWBPSJQT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The IUPAC name of 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 142845952) is 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide.

What is the SMILES notation for 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The canonical SMILES for 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide is C=S(=O)(c1ccc(-c2ccc(CCCC(F)(F)F)cn2)cc1)C1(C(=O)NOC2CCCCO2)CCN(CC)CC1.

What is the InChIKey of 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The InChIKey is XMDDTLFWBPSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O4S/c1-3-35-18-16-28(17-19-35,27(36)34-39-26-8-4-5-20-38-26)40(2,37)24-12-10-23(11-13-24)25-14-9-22(21-33-25)7-6-15-29(30,31)32/h9-14,21,26H,2-8,15-20H2,1H3,(H,34,36).

What are the key properties of 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 142845952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).