3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide

C24H32FN3O4 — CID 67902678

IUPAC3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(O2)C1C(=O)NCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O4/c25-17-5-3-15(4-6-17)22(29)16-9-13-28(14-10-16)12-2-1-11-27-24(31)21-19-8-7-18(32-19)20(21)23(26)30/h3-6,16,18-21H,1-2,7-14H2,(H2,26,30)(H,27,31)
InChIKeyMPRKKTONJOLVED-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.90
Rot. Bonds9

About 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide

3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 67902678) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID67902678
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Name3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(O2)C1C(=O)NCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O4/c25-17-5-3-15(4-6-17)22(29)16-9-13-28(14-10-16)12-2-1-11-27-24(31)21-19-8-7-18(32-19)20(21)23(26)30/h3-6,16,18-21H,1-2,7-14H2,(H2,26,30)(H,27,31)
InChIKeyMPRKKTONJOLVED-UHFFFAOYSA-N
XLogP1.90
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 67902678) is 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide is NC(=O)C1C2CCC(O2)C1C(=O)NCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is MPRKKTONJOLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4/c25-17-5-3-15(4-6-17)22(29)16-9-13-28(14-10-16)12-2-1-11-27-24(31)21-19-8-7-18(32-19)20(21)23(26)30/h3-6,16,18-21H,1-2,7-14H2,(H2,26,30)(H,27,31).
What are the key properties of 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 445.54 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 67902678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).