pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C23H21F3N4O5 — CID 22598036

IUPACpyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O3.C2HF3O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;3-2(4,5)1(6)7/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H,6,7)
InChIKeyLLSYNXFFLXDMPS-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.98
Rot. Bonds6

About pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid

pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 22598036) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID22598036
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O3.C2HF3O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;3-2(4,5)1(6)7/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H,6,7)
InChIKeyLLSYNXFFLXDMPS-UHFFFAOYSA-N
XLogP3.98
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 22598036) is pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid is Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LLSYNXFFLXDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C2HF3O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;3-2(4,5)1(6)7/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H,6,7).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 490.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22598036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).