1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

C29H34F5N3O5S — CID 58623082

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623082) has the molecular formula C29H34F5N3O5S and a molecular weight of 631.66 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 58623082
• Molecular Formula: C29H34F5N3O5S
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.21
• IUPAC Name: 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
• SMILES: O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
• InChI: InChI=1S/C29H34F5N3O5S/c30-28(31,29(32,33)34)13-12-20-4-11-24(35-19-20)21-5-9-23(10-6-21)43(39,40)27(14-16-37(17-15-27)22-7-8-22)26(38)36-42-25-3-1-2-18-41-25/h4-6,9-11,19,22,25H,1-3,7-8,12-18H2,(H,36,38)
• InChIKey: SVAOZGBFVJNLPA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623082) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.

What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

The InChIKey is SVAOZGBFVJNLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N3O5S/c30-28(31,29(32,33)34)13-12-20-4-11-24(35-19-20)21-5-9-23(10-6-21)43(39,40)27(14-16-37(17-15-27)22-7-8-22)26(38)36-42-25-3-1-2-18-41-25/h4-6,9-11,19,22,25H,1-3,7-8,12-18H2,(H,36,38).

What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).