benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate

C26H25F3N2O3 — CID 22978529

IUPACbenzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccccc1C(=O)NCCCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)15-8-16-30-24(32)23-14-7-6-13-22(23)21-12-5-4-11-20(21)17-31-25(33)34-18-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,30,32)(H,31,33)
InChIKeyUHBGQPVESPVWPZ-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.85
Rot. Bonds9

About benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate

benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 22978529) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID22978529
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Namebenzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccccc1C(=O)NCCCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)15-8-16-30-24(32)23-14-7-6-13-22(23)21-12-5-4-11-20(21)17-31-25(33)34-18-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,30,32)(H,31,33)
InChIKeyUHBGQPVESPVWPZ-UHFFFAOYSA-N
XLogP5.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 22978529) is benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate is O=C(NCc1ccccc1-c1ccccc1C(=O)NCCCC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is UHBGQPVESPVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c27-26(28,29)15-8-16-30-24(32)23-14-7-6-13-22(23)21-12-5-4-11-20(21)17-31-25(33)34-18-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,30,32)(H,31,33).
What are the key properties of benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 470.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-(4,4,4-trifluorobutylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).