N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

C27H26F3N3O4 — CID 70088754

IUPACN-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCc2ccc(NC(=O)CN(C(=O)c3ccccc3)c3ccccc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c26-16-20-12-11-18-13-14-21(15-23(18)20)27-24(29)17-28(22-9-5-2-6-10-22)25(30)19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,13-15,20H,11-12,16-17,26H2,(H,27,29);(H,6,7)
InChIKeyJEDZNSZADWZRRW-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.59
Rot. Bonds6

About N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 70088754) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID70088754
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC NameN-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCc2ccc(NC(=O)CN(C(=O)c3ccccc3)c3ccccc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c26-16-20-12-11-18-13-14-21(15-23(18)20)27-24(29)17-28(22-9-5-2-6-10-22)25(30)19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,13-15,20H,11-12,16-17,26H2,(H,27,29);(H,6,7)
InChIKeyJEDZNSZADWZRRW-UHFFFAOYSA-N
XLogP4.59
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 70088754) is N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is NCC1CCc2ccc(NC(=O)CN(C(=O)c3ccccc3)c3ccccc3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JEDZNSZADWZRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2HF3O2/c26-16-20-12-11-18-13-14-21(15-23(18)20)27-24(29)17-28(22-9-5-2-6-10-22)25(30)19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,13-15,20H,11-12,16-17,26H2,(H,27,29);(H,6,7).
What are the key properties of N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70088754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).