2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide

C22H27F3N2O4 — CID 71451241

IUPAC2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)12-7-13-26-19(28)14-17-10-5-2-6-11-20(29)31-18(15-27-21(17)30)16-8-3-1-4-9-16/h1-5,8-9,17-18H,6-7,10-15H2,(H,26,28)(H,27,30)/b5-2+/t17-,18-/m0/s1
InChIKeyGELMVQBWAPVGHJ-ZYQPHWHESA-N
MW440.46 g/mol
LogP3.59
Rot. Bonds6

About 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide

2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 71451241) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID71451241
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)12-7-13-26-19(28)14-17-10-5-2-6-11-20(29)31-18(15-27-21(17)30)16-8-3-1-4-9-16/h1-5,8-9,17-18H,6-7,10-15H2,(H,26,28)(H,27,30)/b5-2+/t17-,18-/m0/s1
InChIKeyGELMVQBWAPVGHJ-ZYQPHWHESA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide (CID 71451241) is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide is O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F.
What is the InChIKey of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is GELMVQBWAPVGHJ-ZYQPHWHESA-N. The full InChI is InChI=1S/C22H27F3N2O4/c23-22(24,25)12-7-13-26-19(28)14-17-10-5-2-6-11-20(29)31-18(15-27-21(17)30)16-8-3-1-4-9-16/h1-5,8-9,17-18H,6-7,10-15H2,(H,26,28)(H,27,30)/b5-2+/t17-,18-/m0/s1.
What are the key properties of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide?
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 71451241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).