bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid

C39H40F6N8O8 — CID 175727159

About bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid

bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid (PubChem CID 175727159) has the molecular formula C39H40F6N8O8 and a molecular weight of 862.78 g/mol. Its IUPAC name is bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid.

Molecular Properties

• Compound Name: bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid
• PubChem CID: 175727159
• Molecular Formula: C39H40F6N8O8
• Molecular Weight: 862.78 g/mol
• Exact Mass: 862.29
• IUPAC Name: bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid
• SMILES: C[C@@H]1CN(c2ccncc2F)CCN1C(=O)NCc1cccc2c1OC(F)(F)O2.C[C@@H]1CN(c2ccncc2F)CCN1C(=O)NCc1cccc2c1OC(F)(F)O2.O=CO
• InChI: InChI=1S/2C19H19F3N4O3.CH2O2/c2*1-12-11-25(15-5-6-23-10-14(15)20)7-8-26(12)18(27)24-9-13-3-2-4-16-17(13)29-19(21,22)28-16;2-1-3/h2*2-6,10,12H,7-9,11H2,1H3,(H,24,27);1H,(H,2,3)/t2*12-;/m11./s1
• InChIKey: KAAHYYDATFJFSR-IUWNWRFPSA-N
• XLogP: 5.63
• TPSA: 171.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid?

The IUPAC name of bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid (CID 175727159) is bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid.

What is the SMILES notation for bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid?

The canonical SMILES for bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid is C[C@@H]1CN(c2ccncc2F)CCN1C(=O)NCc1cccc2c1OC(F)(F)O2.C[C@@H]1CN(c2ccncc2F)CCN1C(=O)NCc1cccc2c1OC(F)(F)O2.O=CO.

What is the InChIKey of bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid?

The InChIKey is KAAHYYDATFJFSR-IUWNWRFPSA-N. The full InChI is InChI=1S/2C19H19F3N4O3.CH2O2/c2*1-12-11-25(15-5-6-23-10-14(15)20)7-8-26(12)18(27)24-9-13-3-2-4-16-17(13)29-19(21,22)28-16;2-1-3/h2*2-6,10,12H,7-9,11H2,1H3,(H,24,27);1H,(H,2,3)/t2*12-;/m11./s1.

What are the key properties of bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid?

bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid has a molecular weight of 862.78 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide);formic acid is sourced from PubChem (CID 175727159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).