N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

C24H27F5N4O4 — CID 45487016

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 45487016) has the molecular formula C24H27F5N4O4 and a molecular weight of 530.49 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 45487016
• Molecular Formula: C24H27F5N4O4
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: O=C1CCC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
• InChI: InChI=1S/C24H27F5N4O4/c25-16-3-1-2-15(19(16)26)14-4-5-17(20(35)33(12-14)13-24(27,28)29)30-22(37)32-10-8-23(9-11-32)7-6-18(34)31-21(23)36/h1-3,14,17H,4-13H2,(H,30,37)(H,31,34,36)/t14-,17-/m1/s1
• InChIKey: DSLGFZDFZPKEGO-RHSMWYFYSA-N
• XLogP: 2.83
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide (CID 45487016) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide is O=C1CCC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1.

What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is DSLGFZDFZPKEGO-RHSMWYFYSA-N. The full InChI is InChI=1S/C24H27F5N4O4/c25-16-3-1-2-15(19(16)26)14-4-5-17(20(35)33(12-14)13-24(27,28)29)30-22(37)32-10-8-23(9-11-32)7-6-18(34)31-21(23)36/h1-3,14,17H,4-13H2,(H,30,37)(H,31,34,36)/t14-,17-/m1/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 45487016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).