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

C30H38F3N3O4S — CID 142845811

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

1-cyclopropyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 142845811) has the molecular formula C30H38F3N3O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is 1-cyclopropyl-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-cyclopropyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 142845811
• Molecular Formula: C30H38F3N3O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-cyclopropyl-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(C2CC2)CC1
• InChI: InChI=1S/C30H38F3N3O4S/c1-41(38,25-12-8-23(9-13-25)26-14-7-22(21-34-26)5-4-15-30(31,32)33)29(16-18-36(19-17-29)24-10-11-24)28(37)35-40-27-6-2-3-20-39-27/h7-9,12-14,21,24,27H,1-6,10-11,15-20H2,(H,35,37)
• InChIKey: IDAMKIJCOYNLBK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.28
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-cyclopropyl-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-cyclopropyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 142845811) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)CC1.

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

The InChIKey is IDAMKIJCOYNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O4S/c1-41(38,25-12-8-23(9-13-25)26-14-7-22(21-34-26)5-4-15-30(31,32)33)29(16-18-36(19-17-29)24-10-11-24)28(37)35-40-27-6-2-3-20-39-27/h7-9,12-14,21,24,27H,1-6,10-11,15-20H2,(H,35,37).

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

1-cyclopropyl-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 593.71 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-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 142845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).