N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide

C22H15F3N2O2S — CID 18266632

IUPACN-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)17-6-1-4-15(14-17)5-2-12-26-20(28)16-8-10-18(11-9-16)27-21(29)19-7-3-13-30-19/h1,3-4,6-11,13-14H,12H2,(H,26,28)(H,27,29)
InChIKeyHKLMELVYFQTTJI-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.80
Rot. Bonds4

About N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 18266632) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID18266632
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC NameN-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)17-6-1-4-15(14-17)5-2-12-26-20(28)16-8-10-18(11-9-16)27-21(29)19-7-3-13-30-19/h1,3-4,6-11,13-14H,12H2,(H,26,28)(H,27,29)
InChIKeyHKLMELVYFQTTJI-UHFFFAOYSA-N
XLogP4.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825077
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31872227
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 31871647
2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 39058915
2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 2731835
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 18266632) is N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HKLMELVYFQTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c23-22(24,25)17-6-1-4-15(14-17)5-2-12-26-20(28)16-8-10-18(11-9-16)27-21(29)19-7-3-13-30-19/h1,3-4,6-11,13-14H,12H2,(H,26,28)(H,27,29).
What are the key properties of N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18266632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).