benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate

C21H25F3N2O3 — CID 58325146

IUPACbenzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(CNC(=O)C(F)(F)F)(C3)C2)OCc1ccccc1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)18(27)25-12-20-8-14-6-15(9-20)17(16(7-14)10-20)26-19(28)29-11-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,27)(H,26,28)/t14?,15-,16+,17?,20?
InChIKeyBDBDRYJEPLWAKF-UJSOSYCASA-N
MW410.44 g/mol
LogP3.79
Rot. Bonds5

About benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate

benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325146) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate
PubChem CID58325146
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Namebenzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(CNC(=O)C(F)(F)F)(C3)C2)OCc1ccccc1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)18(27)25-12-20-8-14-6-15(9-20)17(16(7-14)10-20)26-19(28)29-11-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,27)(H,26,28)/t14?,15-,16+,17?,20?
InChIKeyBDBDRYJEPLWAKF-UJSOSYCASA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate 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-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate (CID 58325146) is benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate is O=C(NC1[C@@H]2CC3C[C@H]1CC(CNC(=O)C(F)(F)F)(C3)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate?
The InChIKey is BDBDRYJEPLWAKF-UJSOSYCASA-N. The full InChI is InChI=1S/C21H25F3N2O3/c22-21(23,24)18(27)25-12-20-8-14-6-15(9-20)17(16(7-14)10-20)26-19(28)29-11-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,27)(H,26,28)/t14?,15-,16+,17?,20?.
What are the key properties of benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate?
benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate has a molecular weight of 410.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).