2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid

C28H23F3N2O3 — CID 68969127

IUPAC2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CNC1Cc2cccc3cccc1c23)N(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O.C2HF3O2/c29-25(28(21-12-3-1-4-13-21)22-14-5-2-6-15-22)18-27-24-17-20-11-7-9-19-10-8-16-23(24)26(19)20;3-2(4,5)1(6)7/h1-16,24,27H,17-18H2;(H,6,7)
InChIKeyGLGRRXOGIJUGSD-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.02
Rot. Bonds5

About 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid

2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 68969127) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid
PubChem CID68969127
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CNC1Cc2cccc3cccc1c23)N(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O.C2HF3O2/c29-25(28(21-12-3-1-4-13-21)22-14-5-2-6-15-22)18-27-24-17-20-11-7-9-19-10-8-16-23(24)26(19)20;3-2(4,5)1(6)7/h1-16,24,27H,17-18H2;(H,6,7)
InChIKeyGLGRRXOGIJUGSD-UHFFFAOYSA-N
XLogP6.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid (CID 68969127) is 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid is O=C(CNC1Cc2cccc3cccc1c23)N(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLGRRXOGIJUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O.C2HF3O2/c29-25(28(21-12-3-1-4-13-21)22-14-5-2-6-15-22)18-27-24-17-20-11-7-9-19-10-8-16-23(24)26(19)20;3-2(4,5)1(6)7/h1-16,24,27H,17-18H2;(H,6,7).
What are the key properties of 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid?
2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68969127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).