N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C28H32FN3O4 — CID 25206707

About N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25206707) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 25206707
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)
• InChIKey: NHPZGAKHYOUQRR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 25206707) is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is NHPZGAKHYOUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33).

What are the key properties of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25206707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).