N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C24H28F4N4O2 — CID 46836328

About N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836328) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 46836328
• Molecular Formula: C24H28F4N4O2
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.21
• IUPAC Name: N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CNc3cc(CC(F)(F)F)ccc3O2)c(CCN2CCC(N)(F)C2)c1
• InChI: InChI=1S/C24H28F4N4O2/c1-15-2-4-18(17(10-15)6-8-32-9-7-23(25,29)14-32)31-22(33)21-13-30-19-11-16(12-24(26,27)28)3-5-20(19)34-21/h2-5,10-11,21,30H,6-9,12-14,29H2,1H3,(H,31,33)
• InChIKey: PROMOJYBSNGBNI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836328) is N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2CNc3cc(CC(F)(F)F)ccc3O2)c(CCN2CCC(N)(F)C2)c1.

What is the InChIKey of N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is PROMOJYBSNGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c1-15-2-4-18(17(10-15)6-8-32-9-7-23(25,29)14-32)31-22(33)21-13-30-19-11-16(12-24(26,27)28)3-5-20(19)34-21/h2-5,10-11,21,30H,6-9,12-14,29H2,1H3,(H,31,33).

What are the key properties of N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-amino-3-fluoropyrrolidin-1-yl)ethyl]-4-methylphenyl]-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).