3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide

C30H40F2N4O3 — CID 166977310

About 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide

3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide (PubChem CID 166977310) has the molecular formula C30H40F2N4O3 and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide
• PubChem CID: 166977310
• Molecular Formula: C30H40F2N4O3
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.31
• IUPAC Name: 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide
• SMILES: CC(C)(O)CN1CC=C(c2cccc(N(CCCCCc3noc(C(C)(C)F)n3)C(=O)C3C=C(F)C3)c2)CC1
• InChI: InChI=1S/C30H40F2N4O3/c1-29(2,38)20-35-15-12-21(13-16-35)22-9-8-10-25(19-22)36(27(37)23-17-24(31)18-23)14-7-5-6-11-26-33-28(39-34-26)30(3,4)32/h8-10,12,17,19,23,38H,5-7,11,13-16,18,20H2,1-4H3
• InChIKey: XPXFMFOMYQVIFP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide?

The IUPAC name of 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide (CID 166977310) is 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide is CC(C)(O)CN1CC=C(c2cccc(N(CCCCCc3noc(C(C)(C)F)n3)C(=O)C3C=C(F)C3)c2)CC1.

What is the InChIKey of 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide?

The InChIKey is XPXFMFOMYQVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O3/c1-29(2,38)20-35-15-12-21(13-16-35)22-9-8-10-25(19-22)36(27(37)23-17-24(31)18-23)14-7-5-6-11-26-33-28(39-34-26)30(3,4)32/h8-10,12,17,19,23,38H,5-7,11,13-16,18,20H2,1-4H3.

What are the key properties of 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide?

3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[3-[1-(2-hydroxy-2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclobut-2-ene-1-carboxamide is sourced from PubChem (CID 166977310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).