benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

C26H26F3N3O6 — CID 45488589

IUPACbenzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(COC(c1ccccc1)c1cccnc1)NCCNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O4.C2HF3O2/c28-22(26-14-15-27-24(29)31-17-19-8-3-1-4-9-19)18-30-23(20-10-5-2-6-11-20)21-12-7-13-25-16-21;3-2(4,5)1(6)7/h1-13,16,23H,14-15,17-18H2,(H,26,28)(H,27,29);(H,6,7)
InChIKeyRFCXBKOFEXZNOS-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.86
Rot. Bonds10

About benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 45488589) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID45488589
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Namebenzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(COC(c1ccccc1)c1cccnc1)NCCNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O4.C2HF3O2/c28-22(26-14-15-27-24(29)31-17-19-8-3-1-4-9-19)18-30-23(20-10-5-2-6-11-20)21-12-7-13-25-16-21;3-2(4,5)1(6)7/h1-13,16,23H,14-15,17-18H2,(H,26,28)(H,27,29);(H,6,7)
InChIKeyRFCXBKOFEXZNOS-UHFFFAOYSA-N
XLogP3.86
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 45488589) is benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is O=C(COC(c1ccccc1)c1cccnc1)NCCNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is RFCXBKOFEXZNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C2HF3O2/c28-22(26-14-15-27-24(29)31-17-19-8-3-1-4-9-19)18-30-23(20-10-5-2-6-11-20)21-12-7-13-25-16-21;3-2(4,5)1(6)7/h1-13,16,23H,14-15,17-18H2,(H,26,28)(H,27,29);(H,6,7).
What are the key properties of benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 533.50 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[phenyl(pyridin-3-yl)methoxy]acetyl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45488589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).