1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide

C23H32FN3O3 — CID 45236449

About 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide

1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide (PubChem CID 45236449) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 45236449
• Molecular Formula: C23H32FN3O3
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.24
• IUPAC Name: 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)CC2CCCO2)CC1
• InChI: InChI=1S/C23H32FN3O3/c24-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-30-19)22(29)23(9-10-23)21(25)28/h1-2,4,6,17,19H,3,5,7-16H2,(H2,25,28)
• InChIKey: RAYHCMJAZWCGLZ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide (CID 45236449) is 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)CC2CCCO2)CC1.

What is the InChIKey of 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is RAYHCMJAZWCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c24-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-30-19)22(29)23(9-10-23)21(25)28/h1-2,4,6,17,19H,3,5,7-16H2,(H2,25,28).

What are the key properties of 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide?

1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 45236449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).