1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C16H19F3N2O — CID 78856359

IUPAC1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCCCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-2-3-4-10-20-15(22)21-11-6-8-13-7-5-9-14(12-13)16(17,18)19/h5,7,9,12H,2-4,10-11H2,1H3,(H2,20,21,22)
InChIKeyURGPITJKMONNLD-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.55
Rot. Bonds5

About 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 78856359) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID78856359
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCCCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O/c1-2-3-4-10-20-15(22)21-11-6-8-13-7-5-9-14(12-13)16(17,18)19/h5,7,9,12H,2-4,10-11H2,1H3,(H2,20,21,22)
InChIKeyURGPITJKMONNLD-UHFFFAOYSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea 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

1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86994312
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86874101
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 78856359) is 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CCCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is URGPITJKMONNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-3-4-10-20-15(22)21-11-6-8-13-7-5-9-14(12-13)16(17,18)19/h5,7,9,12H,2-4,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 312.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 78856359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).