4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide

C20H16ClF3N2O2 — CID 24686021

IUPAC4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2/c21-17-8-6-15(7-9-17)19(28)26-12-10-18(27)25-11-2-4-14-3-1-5-16(13-14)20(22,23)24/h1,3,5-9,13H,10-12H2,(H,25,27)(H,26,28)
InChIKeyGPXJLURWASRGGP-UHFFFAOYSA-N
MW408.81 g/mol
LogP3.65
Rot. Bonds5

About 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide

4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide (PubChem CID 24686021) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
PubChem CID24686021
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2/c21-17-8-6-15(7-9-17)19(28)26-12-10-18(27)25-11-2-4-14-3-1-5-16(13-14)20(22,23)24/h1,3,5-9,13H,10-12H2,(H,25,27)(H,26,28)
InChIKeyGPXJLURWASRGGP-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 18208187
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide (CID 24686021) is 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide?
The InChIKey is GPXJLURWASRGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c21-17-8-6-15(7-9-17)19(28)26-12-10-18(27)25-11-2-4-14-3-1-5-16(13-14)20(22,23)24/h1,3,5-9,13H,10-12H2,(H,25,27)(H,26,28).
What are the key properties of 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide?
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide has a molecular weight of 408.81 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide is sourced from PubChem (CID 24686021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).