tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate

C13H21F3N4O4S — CID 140977059

IUPACtert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNS(=O)(=O)C(F)(F)F)Cc1cnc[nH]1
InChIInChI=1S/C13H21F3N4O4S/c1-12(2,3)24-11(21)20(8-10-7-17-9-18-10)6-4-5-19-25(22,23)13(14,15)16/h7,9,19H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyKLLLWXZNOWPFNI-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.98
Rot. Bonds7

About tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate

tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate (PubChem CID 140977059) has the molecular formula C13H21F3N4O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate
PubChem CID140977059
Molecular FormulaC13H21F3N4O4S
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Nametert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNS(=O)(=O)C(F)(F)F)Cc1cnc[nH]1
InChIInChI=1S/C13H21F3N4O4S/c1-12(2,3)24-11(21)20(8-10-7-17-9-18-10)6-4-5-19-25(22,23)13(14,15)16/h7,9,19H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyKLLLWXZNOWPFNI-UHFFFAOYSA-N
XLogP1.98
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]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 tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate (CID 140977059) is tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCCNS(=O)(=O)C(F)(F)F)Cc1cnc[nH]1.
What is the InChIKey of tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate?
The InChIKey is KLLLWXZNOWPFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O4S/c1-12(2,3)24-11(21)20(8-10-7-17-9-18-10)6-4-5-19-25(22,23)13(14,15)16/h7,9,19H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate?
tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate has a molecular weight of 386.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-imidazol-5-ylmethyl)-N-[3-(trifluoromethylsulfonylamino)propyl]carbamate is sourced from PubChem (CID 140977059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).