2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C22H14F3NO2S — CID 31825077

IUPAC2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)16-8-3-6-15(14-16)7-4-12-26-21(28)18-10-2-1-9-17(18)20(27)19-11-5-13-29-19/h1-3,5-6,8-11,13-14H,12H2,(H,26,28)
InChIKeyDEJJKXSIHRMNCT-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.78
Rot. Bonds4

About 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 31825077) has the molecular formula C22H14F3NO2S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID31825077
Molecular FormulaC22H14F3NO2S
Molecular Weight413.42 g/mol
Exact Mass413.07
IUPAC Name2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)16-8-3-6-15(14-16)7-4-12-26-21(28)18-10-2-1-9-17(18)20(27)19-11-5-13-29-19/h1-3,5-6,8-11,13-14H,12H2,(H,26,28)
InChIKeyDEJJKXSIHRMNCT-UHFFFAOYSA-N
XLogP4.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
2-(thiophene-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39948631
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856
2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 78841200
4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31871227
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 39058915
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
CID 42937853
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585

Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 31825077) is 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is DEJJKXSIHRMNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2S/c23-22(24,25)16-8-3-6-15(14-16)7-4-12-26-21(28)18-10-2-1-9-17(18)20(27)19-11-5-13-29-19/h1-3,5-6,8-11,13-14H,12H2,(H,26,28).
What are the key properties of 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 413.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 31825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).