benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate

C18H15F3N2O2 — CID 170462925

IUPACbenzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ncccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)15-9-6-12-22-16(15)10-4-5-11-23-17(24)25-13-14-7-2-1-3-8-14/h1-3,6-9,12H,5,11,13H2,(H,23,24)
InChIKeyISJSCYIHBJVHDB-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.77
Rot. Bonds4

About benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate

benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate (PubChem CID 170462925) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
PubChem CID170462925
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namebenzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ncccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)15-9-6-12-22-16(15)10-4-5-11-23-17(24)25-13-14-7-2-1-3-8-14/h1-3,6-9,12H,5,11,13H2,(H,23,24)
InChIKeyISJSCYIHBJVHDB-UHFFFAOYSA-N
XLogP3.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
CID 170462946
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
CID 158691990
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462268
benzyl N-[4-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate (CID 170462925) is benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ncccc1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate?
The InChIKey is ISJSCYIHBJVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)15-9-6-12-22-16(15)10-4-5-11-23-17(24)25-13-14-7-2-1-3-8-14/h1-3,6-9,12H,5,11,13H2,(H,23,24).
What are the key properties of benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate?
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate has a molecular weight of 348.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170462925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).